Summary
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)CInChI: 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/s1InChIKey: 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
Scaffold Graph/Node/Bond level: O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12
Scaffold Graph/Node level: OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12
Scaffold Graph level: CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12
Functional groups: CC(=O)O; CC(C)=CC(C)=O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Ursane and Taraxastane triterpenoids
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
Chemical structure download