Summary

IMPPAT Phytochemical identifier: IMPHY001829

Phytochemical name: 3-Acetyl-beta-boswellic acid

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

External chemical identifiers:
CID:11386458, ChEMBL:CHEMBL236906, ZINC:ZINC000014089751, FDASRS:5M3483EOU5, SureChEMBL:SCHEMBL4931570, MolPort-020-005-949

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

InChI:
InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1

InChIKey:
YJBVHJIKNLBFDX-MQURJEHKSA-N

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Serratane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.165

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Chemical structure download