Summary

IMPPAT Phytochemical identifier: IMPHY000046

Phytochemical name: 3-Acetyl-11-keto-beta-boswellic acid

Synonymous chemical names:
3-o-acetyl -11-keto-beta-boswellic acid, 3-o-acetyl-11-keto-beta-boswellic acid, 3-o-acetyl-11-keto-beta-boswellic-acid, acetyl-11-keto-beta-boswellic-acid

External chemical identifiers:
CID:11168203, ChEMBL:CHEMBL237111, ChEBI:166842, ZINC:ZINC000014089767, FDASRS:BS16QT99Q1, SureChEMBL:SCHEMBL23610472, MolPort-020-005-785

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C

InChI:
InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1

InChIKey:
HMMGKOVEOFBCAU-BCDBGHSCSA-N

DeepSMILES:
CC=O)O[C@@H]CC[C@][C@H][C@@]6C)C=O)O)))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C

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

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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: Serratane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.124

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Chemical structure download