Summary

IMPPAT Phytochemical identifier: IMPHY014245

Phytochemical name: Tomentosolic acid

Synonymous chemical names:
tomentosolic acid

External chemical identifiers:
CID:12315243, ChEBI:172013

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Chemical structure information

SMILES:
CC1=C(C)C2C(CC1)(CCC1(C2=CCC2C1(C)CCC1C2(C)CCC(C1(C)C)O)C)C(=O)O

InChI:
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,21-24,31H,9-17H2,1-7H3,(H,32,33)

InChIKey:
HKJOHXSLBNLQHF-UHFFFAOYSA-N

DeepSMILES:
CC=CC)CCCC6))CCCC6=CCCC6C)CCCC6C)CCCC6C)C))O)))))))))))))C))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3=CCC4C5CCCCC5CCC4C3CCC2CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.173

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Chemical structure download