Summary

IMPPAT Phytochemical identifier: IMPHY007324

Phytochemical name: 11-Keto-beta-boswellic acid

Synonymous chemical names:
11-keto boswellic acids, 11-keto-beta-boswellic acid, 11-keto-beta-boswellic-acid

External chemical identifiers:
CID:9847548, ChEMBL:CHEMBL437964, ZINC:ZINC000014089759, FDASRS:0S3BIF6H0Q, SureChEMBL:SCHEMBL4388405, MolPort-020-005-948

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Chemical structure information

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

InChI:
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1

InChIKey:
YIMHGPSYDOGBPI-YZCVQEKWSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.138

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Chemical structure download