Summary

IMPPAT Phytochemical identifier: IMPHY006777

Phytochemical name: 3-[(1S,2S,6S)-2-[2-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]ethyl]-1-methyl-3-methylidene-6-prop-1-en-2-ylcyclohexyl]propanoic acid

Synonymous chemical names:
lansic acid

External chemical identifiers:
CID:101289825, ZINC:ZINC000257547833

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Chemical structure information

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

InChI:
InChI=1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34)/t23-,24+,25-,26+,29-,30+/m0/s1

InChIKey:
SYTWWAZKYVYTTQ-KDCFHFQWSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1CCC1C=CCCC1

Scaffold Graph/Node level:
CC1CCCCC1CCC1CCCCC1

Scaffold Graph level:
CC1CCCCC1CCC1CCCCC1

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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: 2.118

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Chemical structure download