Summary

IMPPAT Phytochemical identifier: IMPHY003060

Phytochemical name: Corchorosol A

Synonymous chemical names:
corchorosol-a

External chemical identifiers:
CID:4254782, ChEBI:169214

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Chemical structure information

SMILES:
OCC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)C)OC1CC(O)C(C(O1)C)O

InChI:
InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3

InChIKey:
KISYRRMFQYIIFQ-UHFFFAOYSA-N

DeepSMILES:
OCCCCCCC6O)CCCC%10CCCC6O)CCC5C=CC=O)OC5)))))))))C))))))))))OCCCO)CCO6)C))O

Functional groups:
CC1=CC(=O)OC1, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.122

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Chemical structure download