Summary

IMPPAT Phytochemical identifier: IMPHY002306

Phytochemical name: Sapindic acid

Synonymous chemical names:
sapindic acid

External chemical identifiers:
CID:101280185

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Chemical structure information

SMILES:
OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@H]4[C@@]3(C)CO4)[C@@H]2CC(CC1)(C)C)C

InChI:
InChI=1S/C30H46O3/c1-25(2)13-15-30(24(31)32)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23-27(4,18-33-23)21(26)9-12-29(22,28)6/h7,20-23H,8-18H2,1-6H3,(H,31,32)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChIKey:
TYAXJAYEQFCSEV-MYPRUECHSA-N

DeepSMILES:
OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@H][C@@]6C)CO4))))))))))))))[C@@H]6CCCC%10))C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3C4COC4CCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCC4OCC4C3CCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCC4CCC4C3CCC12

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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: 3.239

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Chemical structure download