Chromomycin A3 (CED0007886)

Record Information

Version

1.0

Creation Date

2016-05-22 05:41:22 UTC

Update Date

2026-04-06 03:40:22 UTC

SynCED ID

CED0007886

Secondary Accession Numbers

CHEM018945

Identification

Common Name

Chromomycin A3

Class

Small Molecule

Description

Chromomycin A3 is an organic compound with the chemical formula C56H80O27. Chromomycin A3 belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 1,185 g/mol, Chromomycin A3 is a heavy molecule. This compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically antibiotics. Recorded exposure routes for the substance include inhalation and oral administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₆H₈₀O₂₇

Average Molecular Mass

1185.229 g/mol

Monoisotopic Mass

1184.489 g/mol

CAS Registry Number

7059-24-7

IUPAC Name

(2S,3S,4S,6S)-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-5-(carboxyoxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

Traditional Name

chromomycin A3

SMILES

[H][C@](C)(O)[C@]([H])(O)C(=O)[C@@]([H])(OC)[C@]1([H])CC2=CC3=CC(O[C@@]4([H])C[C@@]([H])(O[C@]5([H])C[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(C)O5)[C@@]([H])(OC(O)=O)[C@@]([H])(C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@@]1([H])O[C@@]1([H])C[C@@]([H])(O[C@@]2([H])C[C@@]([H])(O[C@@]3([H])C[C@](C)(O)[C@@]([H])(OC(C)=O)[C@]([H])(C)O3)[C@]([H])(O)[C@@]([H])(C)O2)[C@]([H])(O)[C@@]([H])(C)O1

InChI Identifier

InChI=1S/C56H80O27/c1-20-32(78-38-18-35(51(25(6)75-38)83-55(67)68)81-36-15-31(59)50(70-10)24(5)74-36)14-29-12-28-13-30(52(71-11)49(66)44(61)21(2)57)53(48(65)42(28)47(64)41(29)43(20)60)82-39-17-33(45(62)23(4)73-39)79-37-16-34(46(63)22(3)72-37)80-40-19-56(9,69)54(26(7)76-40)77-27(8)58/h12,14,21-26,30-31,33-40,44-46,50-54,57,59-64,69H,13,15-19H2,1-11H3,(H,67,68)/t21-,22-,23-,24-,25-,26+,30+,31-,33-,34-,35-,36-,37+,38+,39+,40+,44+,45-,46-,50+,51+,52+,53+,54+,56+/m1/s1

InChI Key

VWUDFIOZFAFOMW-QUOOOCNJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Anthracene
Glycosyl compound
1-naphthol
O-glycosyl compound
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Acyloin
Beta-hydroxy ketone
Oxane
Benzenoid
Vinylogous acid
Alpha-hydroxy ketone
Tertiary alcohol
Carbonic acid monoester
Carbonic acid derivative
Secondary alcohol
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.39 g/L	ALOGPS
logP	1.57	ALOGPS
logP	4.07	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.31	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	379.57 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	276.92 m³·mol⁻¹	ChemAxon
Polarizability	118.94 Å³	ChemAxon
Number of Rings	8	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	splash10-014i-2900000352-90ddabc355d988328d34	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014s-3901352671-e3466de0cc0b88a750df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aps-6900012341-108491662b09ee689ad1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-6900000010-4f5a6b94591e03e3b239	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ay0-9400002321-f703d701be5fd14b7710	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05bb-9200004400-731eaf260b09b982e041	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
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	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
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

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	ATP synthase subunit beta, mitochondrial	P00830	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.253 Low confidence Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.252 Low confidence Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	DIS3-like exonuclease 2	Q8IYB7	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	DNA topoisomerase 2-alpha	P11388	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.233 Low confidence Statistical Significance 0.0092 Supporting Reference Compounds 27 E-value 71.6991
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.205 Low confidence Statistical Significance 0.1823 Supporting Reference Compounds 82 E-value 1419.5
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.213 Low confidence Statistical Significance 0.6253 Supporting Reference Compounds 425 E-value 4868.07
Click to view 3D structure	Solute carrier organic anion transporter family member 1B3	Q9NPD5	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.205 Low confidence Statistical Significance 0.1167 Supporting Reference Compounds 51 E-value 908.812
Click to view 3D structure	Gag-Pol polyprotein	P03359	Woolly monkey sarcoma virus	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.194 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 2 E-value 1.08989
Click to view 3D structure	DNA polymerase beta	Q8K409	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.193 Low confidence Statistical Significance 4.20e-04 Supporting Reference Compounds 1 E-value 3.26967
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.228 Low confidence Statistical Significance 0.5389 Supporting Reference Compounds 139 E-value 4195.68
Click to view 3D structure	DNA-directed RNA polymerase subunit beta	P9WGY9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.203 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 2 E-value 1.08989
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.228 Low confidence Statistical Significance 0.7227 Supporting Reference Compounds 400 E-value 5626.09
Click to view 3D structure	Motilin receptor	A5A4K8	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.214 Low confidence Statistical Significance 1.90e-04 Supporting Reference Compounds 5 E-value 1.47914
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.2 Low confidence Statistical Significance 0.9822 Supporting Reference Compounds 1538 E-value 7646.19
Click to view 3D structure	Fanconi anemia group F protein	Q9NPI8	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.181 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.5161
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.214 Low confidence Statistical Significance 0.9804 Supporting Reference Compounds 1498 E-value 7632.34
Click to view 3D structure	Glycogen [starch] synthase, liver	P54840	Humans	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.178 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 1 E-value 37.2119
Click to view 3D structure	Glucose-6-phosphatase catalytic subunit 1	P43428	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.178 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 1 E-value 37.2119
Click to view 3D structure	Growth hormone-releasing hormone receptor	Q02643	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.174 Low confidence Statistical Significance 0.0049 Supporting Reference Compounds 1 E-value 38.0683
Click to view 3D structure	DNA-directed RNA polymerase subunit beta	B7UPE2	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.174 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 1 E-value 31.0618
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.214 Low confidence Statistical Significance 0.9591 Supporting Reference Compounds 707 E-value 7466.6
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.205 Low confidence Statistical Significance 0.7232 Supporting Reference Compounds 104 E-value 5630.06
Click to view 3D structure	Signal transducer and activator of transcription 3	P40763	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.201 Low confidence Statistical Significance 0.7289 Supporting Reference Compounds 93 E-value 5674.12
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.203 Low confidence Statistical Significance 0.8498 Supporting Reference Compounds 146 E-value 6615.39
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.231 Low confidence Statistical Significance 0.937 Supporting Reference Compounds 425 E-value 7294.71