Summary

IMPPAT Phytochemical identifier: IMPHY005640

Phytochemical name: Dtxsid00963186

Synonymous chemical names:
mono-o-acetylacoschimperoside p

External chemical identifiers:
CID:199570

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Chemical structure information

SMILES:
COC1C(OC(=O)C)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)OC(=O)C)C)C)OC(C1O)C

InChI:
InChI=1S/C34H50O11/c1-17-28(38)29(40-6)30(44-19(3)36)31(42-17)45-22-9-11-32(4)21(14-22)7-8-24-23(32)10-12-33(5)27(20-13-26(37)41-16-20)25(43-18(2)35)15-34(24,33)39/h13,17,21-25,27-31,38-39H,7-12,14-16H2,1-6H3

InChIKey:
QORPSFATKFHVRW-UHFFFAOYSA-N

DeepSMILES:
COCCOC=O)C)))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))OCC6O))C

Functional groups:
CC1=CC(=O)OC1, CO, COC, COC(C)=O, 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: 2.916

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Chemical structure download