Summary

IMPPAT Phytochemical identifier: IMPHY002429

Phytochemical name: Taraxeric acid

Synonymous chemical names:
taraxerin

External chemical identifiers:
CID:101596840, ZINC:ZINC000238756510

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Chemical structure information

SMILES:
OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C)C

InChI:
InChI=1S/C30H48O2/c1-25(2)17-18-26(3)14-9-20-28(5)15-11-22-27(4,12-8-13-30(22,7)24(31)32)21(28)10-16-29(20,6)23(26)19-25/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)/t21-,22-,23-,26+,27-,28+,29-,30+/m1/s1

InChIKey:
YLGLWGMWMFYWEM-KEGDBEESSA-N

DeepSMILES:
OC=O)[C@@]C)CCC[C@][C@H]6CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCCC6))C)C))))C)))))C)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1

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: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Taraxerane triterpenoids

NP-Likeness score: 2.803

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Chemical structure download