Summary

IMPPAT Phytochemical identifier: IMPHY002292

Phytochemical name: Carindone

Synonymous chemical names:
carindone, carindone(c31-terpenoid)

External chemical identifiers:
CID:101316738, ChEBI:168592

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Chemical structure information

SMILES:
O=C1C2C(=O)C3(OC2C2(C(=C1C)CC(CC2)C(O)(C)C)C)CC1(C)CCC(CC1=C(C3=O)C)C(O)(C)C

InChI:
InChI=1S/C31H44O6/c1-16-21-14-19(28(5,6)36)10-12-30(21,8)26-22(23(16)32)25(34)31(37-26)15-29(7)11-9-18(27(3,4)35)13-20(29)17(2)24(31)33/h18-19,22,26,35-36H,9-15H2,1-8H3

InChIKey:
SKUVBRVOKSCXDJ-UHFFFAOYSA-N

DeepSMILES:
O=CCC=O)COC5CC=C9C))CCCC6))CO)C)C)))))C))))CCC)CCCCC6=CC%10=O))C))))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2C2OC3(CC4CCCCC4=CC3=O)C(=O)C12

Scaffold Graph/Node level:
OC1CC2CCCCC2C2OC3(CC4CCCCC4CC3O)C(O)C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3(CC4CCCCC4CC3C)C(C)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 1.668

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Chemical structure download