Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004740

Phytochemical name: alpha-Boswellic acid

Synonymous chemical names:
alpha-boswellic acid, alpha-boswellic-acid

External chemical identifiers:
CID:CID_637234, ChEMBL:CHEMBL395428, ZINC:ZINC000015657693, SureChEMBL:SCHEMBL4379676, MolPort-006-069-138

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Chemical structure information

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

InChI:
InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1

InChIKey:
BZXULBWGROURAF-IKNLXHIFSA-N

DeepSMILES:
OC=O)[C@@]C)[C@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))))))C)))))C

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

Link to spectral information:
MSBNK-BS-BS003142, MSBNK-BS-BS003141, MSBNK-BS-BS003140, MSBNK-BS-BS003138, MSBNK-BS-BS003137, MSBNK-BS-BS003139

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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: Oleanane triterpenoids

NP-Likeness score: 3.216

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Chemical structure download