BOSWELLIC ACID

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Synonyms
Status
Molecule Category Free-form
UNII B252M1YO2V
EPA CompTox DTXSID2057578

Structure

InChI Key NBGQZFQREPIKMG-PONOSELZSA-N
Smiles C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChI
InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H48O3
Molecular Weight 456.71
AlogP 7.09
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 0-48.6
Mus musculus
- - - - 50.8-53
Rattus norvegicus
- - - - 25.8-36.44

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL267225
FDA SRS B252M1YO2V
Human Metabolome Database HMDB0002388
SureChEMBL SCHEMBL4385785
ZINC ZINC000014089743
CONTENTS