Maduramicin (CED0012180)

Record Information

Version

1.0

Creation Date

2016-05-25 20:53:06 UTC

Update Date

2026-04-14 18:16:37 UTC

SynCED ID

CED0012180

Secondary Accession Numbers

CHEM023176

Identification

Common Name

Maduramicin

Class

Small Molecule

Description

Maduramicin belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C47H80O17. With an average molecular weight of 917.13 g/mol, Maduramicin is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Antibiotic CL 273703	HMDB
Antibiotic LL-C 23024a-a	HMDB
CL 273703	HMDB
Cygro	HMDB
LL-C 23024a-a	HMDB
Maduramicin a	HMDB
Maduramicin, inn, usan	HMDB
X 14868a	HMDB
2-{6-[1-(2-{3'-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-2-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl}acetate	HMDB

Chemical Formula

C₄₇H₈₀O₁₇

Average Molecular Mass

917.128 g/mol

Monoisotopic Mass

916.540 g/mol

CAS Registry Number

79356-08-4

IUPAC Name

2-(6-{1-[2-(5-{3-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl}-5-methyloxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl}-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl)acetic acid

Traditional Name

(6-{1-[2-(5-{3-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl}-5-methyloxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl}-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl)acetic acid

SMILES

COC1CC(C)OC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)C1OC

InChI Identifier

InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-35(23)31-20-32(59-42-39(55-12)30(53-10)19-25(3)57-42)41(58-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)26(4)36(62-46)27(5)37-40(56-13)38(54-11)28(6)47(52,63-37)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)

InChI Key

VVYPHUVLJAPZHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Ketal
Monosaccharide
Oxane
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	2.4	ALOGPS
logP	4.56	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	227.7 m³·mol⁻¹	ChemAxon
Polarizability	99.21 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006w-1155016892-cafd3ec21622fc38dfd5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-3103095330-336d3bd0b248c68c3133	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001c-7734395110-35a2472153248426dbde	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-1698000582-48e0032c63ef8bf4e43e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-066s-2301232960-c32a0ace0bfb850d33df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05rr-5752496120-765946df29514b0aa469	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001j-0000000091-89978fd165ea9cb593b2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-1000010193-0ba0dc1c32c8871a44f7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fbc-8904201632-10e2c5a6c4ee0cffd33c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0000000189-1607c1c1a49f0e59864d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01bi-2000000093-5ec0e4a3ad07edb24416	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08g0-6521001859-61788eeda8ea782ac344	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.847 Statistical Significance 0.0712 Supporting Reference Compounds 425 E-value 554.209
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.847 Statistical Significance 0.1683 Supporting Reference Compounds 1103 E-value 1310.51
Click to view 3D structure	Alpha-1B adrenergic receptor	P15823	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.847 Statistical Significance 0.0276 Supporting Reference Compounds 130 E-value 215.175
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.847 Statistical Significance 0.1197 Supporting Reference Compounds 686 E-value 931.933
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.847 Statistical Significance 0.2661 Supporting Reference Compounds 1130 E-value 2071.65
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.847 Statistical Significance 0.0718 Supporting Reference Compounds 386 E-value 558.724
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.847 Statistical Significance 0.1153 Supporting Reference Compounds 541 E-value 897.368
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.847 Statistical Significance 0.164 Supporting Reference Compounds 823 E-value 1276.96
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.847 Statistical Significance 0.1635 Supporting Reference Compounds 861 E-value 1273.22
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.847 Statistical Significance 0.1013 Supporting Reference Compounds 487 E-value 788.301
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.847 Statistical Significance 0.0738 Supporting Reference Compounds 340 E-value 574.839
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.847 Statistical Significance 0.1989 Supporting Reference Compounds 955 E-value 1548.19
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.847 Statistical Significance 0.0645 Supporting Reference Compounds 258 E-value 501.816
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28564	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.847 Statistical Significance 0.045 Supporting Reference Compounds 154 E-value 350.01
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.847 Statistical Significance 0.1203 Supporting Reference Compounds 536 E-value 936.838
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.847 Statistical Significance 0.0589 Supporting Reference Compounds 208 E-value 458.61
Click to view 3D structure	ATP synthase subunit beta, mitochondrial	P00830	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.183 Low confidence Statistical Significance 3.30e-04 Supporting Reference Compounds 1 E-value 2.56902
Click to view 3D structure	DIS3-like exonuclease 2	Q8IYB7	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.18 Low confidence Statistical Significance 5.40e-04 Supporting Reference Compounds 1 E-value 4.20386
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.188 Low confidence Statistical Significance 0.8552 Supporting Reference Compounds 425 E-value 6658.05
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.188 Low confidence Statistical Significance 0.9889 Supporting Reference Compounds 1538 E-value 7698.28
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.188 Low confidence Statistical Significance 0.4996 Supporting Reference Compounds 82 E-value 3889.11
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.169 Low confidence Statistical Significance 0.0044 Supporting Reference Compounds 1 E-value 34.2537
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.191 Low confidence Statistical Significance 0.9883 Supporting Reference Compounds 1498 E-value 7694.15
Click to view 3D structure	Motilin receptor	A5A4K8	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.191 Low confidence Statistical Significance 3.40e-04 Supporting Reference Compounds 5 E-value 2.64687
Click to view 3D structure	Ras-related protein Rap-1A	P62834	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.205 Low confidence Statistical Significance 6.00e-05 Supporting Reference Compounds 3 E-value 0.467095