Methyl (7e,9z,11s,12s,13s,14r,15r,16r,17r,18r,19r,20e)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate (CED0306227)

Record Information

Version

1.0

Creation Date

2026-09-01 01:03:04 UTC

Update Date

2026-09-01 01:03:04 UTC

SynCED ID

CED0306227

Secondary Accession Numbers

CHEM351870

Identification

Common Name

Class

Small Molecule

Description

Methyl (7e,9z,11s,12s,13s,14r,15r,16r,17r,18r,19r,20e)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate is a chemical compound with the formula C42H53NO16. With an average molecular weight of 827.90 g/mol, Methyl (7e,9z,11s,12s,13s,14r,15r,16r,17r,18r,19r,20e)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₂H₅₃NO₁₆

Average Molecular Mass

Not Available

Monoisotopic Mass

827.336 g/mol

CAS Registry Number

23344-16-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1C(C(C(C(C(C(C=C(C2=C3C4=C(C(=C(C(=C4C(=O)C(=C3OCO2)C)O)NC(=O)C(=CC=CC(C1O)(C)O)C)C)OC(=O)C)C)(C)O)O)C)OC(=O)C)C(=O)OC)O

InChI Identifier

InChI=1S/C42H53NO16/c1-17-13-12-14-41(9,53)37(49)21(5)31(47)28(40(52)55-11)36(59-24(8)45)22(6)38(50)42(10,54)15-18(2)33-27-25-26(30(46)20(4)34(27)57-16-56-33)32(48)29(43-39(17)51)19(3)35(25)58-23(7)44/h12-15,21-22,28,31,36-38,47-50,53-54H,16H2,1-11H3,(H,43,51)/b14-12-,17-13+,18-15+/t21-,22-,28+,31+,36+,37-,38+,41-,42+/m0/s1

InChI Key

DAQTVVQVNADAHI-UTLNPYKCSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	Not Available

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	DNA-directed RNA polymerase subunit beta	P9WGY9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.317 Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	Gag-Pol polyprotein	P03359	Woolly monkey sarcoma virus	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.299 Low confidence Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	DNA polymerase beta	Q8K409	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.275 Low confidence Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
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 0.252 Applicability Domain 0.252 Low confidence Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	DNA topoisomerase 2	P15348	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.293 Low confidence Statistical Significance 0.0951 Supporting Reference Compounds 82 E-value 740.502
Click to view 3D structure	Solute carrier organic anion transporter family member 1B3	Q9NPD5	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.293 Low confidence Statistical Significance 0.0482 Supporting Reference Compounds 51 E-value 375.155
Click to view 3D structure	Endoplasmin	P41148	Canis lupus familiaris	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.22 Low confidence Statistical Significance 0.0067 Supporting Reference Compounds 17 E-value 52.2368
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.22 Low confidence Statistical Significance 0.2525 Supporting Reference Compounds 109 E-value 1965.46
Click to view 3D structure	Heat shock protein HSP 90-beta	P08238	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.22 Low confidence Statistical Significance 0.0385 Supporting Reference Compounds 30 E-value 299.953
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.192 Low confidence Statistical Significance 0.921 Supporting Reference Compounds 869 E-value 7169.84
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.192 Low confidence Statistical Significance 0.953 Supporting Reference Compounds 1660 E-value 7419.26
Click to view 3D structure	Myosin light chain kinase, smooth muscle	Q15746	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.192 Low confidence Statistical Significance 0.6594 Supporting Reference Compounds 122 E-value 5133.07
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase 11	Q16584	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.192 Low confidence Statistical Significance 0.7039 Supporting Reference Compounds 153 E-value 5480.04
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.291 Low confidence Statistical Significance 0.6731 Supporting Reference Compounds 146 E-value 5240.34
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.293 Low confidence Statistical Significance 0.6179 Supporting Reference Compounds 104 E-value 4810.46
Click to view 3D structure	Receptor tyrosine-protein kinase erbB-2	P04626	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.203 Low confidence Statistical Significance 0.9312 Supporting Reference Compounds 674 E-value 7249.4
Click to view 3D structure	Protein kinase C theta type	Q04759	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.192 Low confidence Statistical Significance 0.8883 Supporting Reference Compounds 356 E-value 6915.19
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.192 Low confidence Statistical Significance 0.9482 Supporting Reference Compounds 811 E-value 7381.97
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase kinase 2	Q96RR4	Humans	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.192 Low confidence Statistical Significance 0.788 Supporting Reference Compounds 157 E-value 6134.36
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase 9	P80192	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.192 Low confidence Statistical Significance 0.743 Supporting Reference Compounds 134 E-value 5784.43
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.193 Low confidence Statistical Significance 0.9324 Supporting Reference Compounds 532 E-value 7258.74
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.193 Low confidence Statistical Significance 0.9171 Supporting Reference Compounds 527 E-value 7139.32
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase 10	Q02779	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.192 Low confidence Statistical Significance 0.7595 Supporting Reference Compounds 118 E-value 5912.42
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.188 Low confidence Statistical Significance 0.7512 Supporting Reference Compounds 201 E-value 5848.42