Summary

IMPPAT Phytochemical identifier: IMPHY002923

Phytochemical name: Ifflaionic acid

Synonymous chemical names:
ifflaionic acid

External chemical identifiers:
CID:261728, ZINC:ZINC000004934348, SureChEMBL:SCHEMBL20153328

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Chemical structure information

SMILES:
OC(=O)[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@]3(C)CCC(=O)C1(C)C)C

InChI:
InChI=1S/C30H46O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,24-,27+,28-,29+,30+/m0/s1

InChIKey:
DQOFFNPCGATPDE-MXMXHWDASA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: Lupane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.135

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Chemical structure download