Summary

IMPPAT Phytochemical identifier: IMPHY013512

Phytochemical name: Lansiolic acid

Synonymous chemical names:
lansiolic acid

External chemical identifiers:
CID:70697930, ChEMBL:CHEMBL4214854, ChEBI:67483, ZINC:ZINC000096085797

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Chemical structure information

SMILES:
OC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C(=CC[C@H]1C(=C)C)C

InChI:
InChI=1S/C30H48O3/c1-19(2)22-11-9-20(3)23(29(22,7)18-16-27(32)33)12-13-24-21(4)10-14-25-28(5,6)26(31)15-17-30(24,25)8/h9,22-26,31H,1,4,10-18H2,2-3,5-8H3,(H,32,33)/t22-,23-,24-,25-,26-,29-,30+/m0/s1

InChIKey:
VEQOUQWWEZDGIO-PIGJLUHJSA-N

DeepSMILES:
OC=O)CC[C@]C)[C@@H]CC[C@H]C=C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))C=CC[C@H]6C=C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CCC1C=CCCC1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCCCC1

Scaffold Graph level:
CC1CCC2CCCCC2C1CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Onocerane triterpenoids

NP-Likeness score: 2.996

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Chemical structure download