BOSWELLIC ACID

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: B252M1YO2V

Structure
InChI Key NBGQZFQREPIKMG-PONOSELZSA-N
Smile 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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 5000-5000 - - -
Enzyme Kinase
997 - - - -
Enzyme Protease Cysteine protease Cysteine protease CE clan Cysteine protease C48 family
- - - - 3.9
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9A subfamily
- 9750 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Multiple Sclerosis, Relapsing-Remitting 2 D020529 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 192014
ChEMBL CHEMBL267225
EPA CompTox DTXSID2057578
FDA SRS B252M1YO2V
Human Metabolome Database HMDB02388
SureChEMBL SCHEMBL4385785
ZINC ZINC000014089743
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