Summary

IMPPAT Phytochemical identifier: IMPHY006780

Phytochemical name: (1S,2S,6S,7S,8R,11S,14S,15R,18R,20S)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

Synonymous chemical names:
lantic acid

External chemical identifiers:
CID:101297577, ZINC:ZINC000026268768

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@@]23CC[C@](OC2)(C1(C)C)O)C(=O)O

InChI:
InChI=1S/C30H46O4/c1-18-9-12-28(24(31)32)14-13-26(5)20(23(28)19(18)2)7-8-22-27(26,6)11-10-21-25(3,4)30(33)16-15-29(21,22)17-34-30/h7,18-19,21-23,33H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21+,22+,23+,26-,27-,28+,29-,30+/m1/s1

InChIKey:
WFSVWMKYCNCEAW-MFTKVSCJSA-N

DeepSMILES:
C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6CC[C@]OC6))C6C)C))O))))))))))))))C=O)O

Functional groups:
CC(=O)O, CC=C(C)C, CO[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3

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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: Bauerane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.359

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Chemical structure download