Summary

IMPPAT Phytochemical identifier: IMPHY002251

Phytochemical name: Malabaricol

Synonymous chemical names:
malabaricol

External chemical identifiers:
CID:101289708

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Chemical structure information

SMILES:
CC(=CCC[C@@]([C@H]1CC[C@@](O1)(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)(O)C)C

InChI:
InChI=1S/C30H50O3/c1-20(2)10-9-16-29(7,32)25-15-19-30(8,33-25)23-12-11-22-27(5)18-14-24(31)26(3,4)21(27)13-17-28(22,23)6/h10,21-23,25,32H,9,11-19H2,1-8H3/t21-,22+,23+,25+,27-,28+,29-,30-/m0/s1

InChIKey:
PCKPKTPZLJKCLF-JSJQDBENSA-N

DeepSMILES:
CC=CCC[C@@][C@H]CC[C@@]O5)C)[C@@H]CC[C@H][C@@]5C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))))))O)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C(C4CCCO4)CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C(C4CCCO4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C(C4CCCC4)CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.992

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Chemical structure download