Summary

IMPPAT Phytochemical identifier: IMPHY002304

Phytochemical name: (1R,3S,4R,7R,9S,12S,13R,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-carboxylic acid

Synonymous chemical names:
liquoric acid

External chemical identifiers:
CID:101280179, ZINC:ZINC000085511322

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Chemical structure information

SMILES:
O=C1C=C2[C@@H]3C[C@@](C)(C(=O)O)[C@H]4C[C@]3(C)[C@@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O4

InChI:
InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22+,23+,26-,27-,28+,29+,30+/m0/s1

InChIKey:
NGWKGSCSHDHHAJ-MELPGGPQSA-N

DeepSMILES:
O=CC=C[C@@H]C[C@@]C)C=O)O))[C@H]C[C@]6C)[C@@H]C[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))O5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCC4CC3C(CC2C2CCC3CCCCC3C12)O4

Scaffold Graph/Node level:
OC1CC2C3CCC4CC3C(CC2C2CCC3CCCCC3C12)O4

Scaffold Graph level:
CC1CC2C3CCC4CC(CC2C2CCC5CCCCC5C12)C3C4

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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: Oleanane triterpenoids

NP-Likeness score: 3.118

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Chemical structure download