Summary

IMPPAT Phytochemical identifier: IMPHY013219

Phytochemical name: Ixocarpanolide

Synonymous chemical names:
ixocarpanolide

External chemical identifiers:
CID:14605184, ChEBI:175701

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Chemical structure information

SMILES:
CC1C(C)CC(OC1=O)C(C1CCC2C1(C)CCC1C2C2OC2C2(C1(C)C(=O)C=CC2)O)(O)C

InChI:
InChI=1S/C28H40O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3

InChIKey:
MLMDWCVFKUVZGH-UHFFFAOYSA-N

DeepSMILES:
CCCC)CCOC6=O)))CCCCCC5C)CCCC6COC3CC7C)C=O)C=CC6)))))O))))))))))))))O)C

Functional groups:
CC1OC1C, CC=CC(C)=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)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: Ergostane steroids

NP-Likeness score: 3.645

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Chemical structure download