iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1931

Identifiers

  • Common name: Castasterone
  • Canonical SMILES: 
    CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
  • IUPAC name: 
    (1R,3aS,3bS,5aS,7S,8R,9aR,9bS,11aS)-1-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-one
  • InChi: 
    InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1
  • InChiKey: 
    VYUIKSFYFRVQLF-YLNAYWRASA-N

External links


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External search

Bibliography (1)

Publication Name
Wang ZY, Seto H, Fujioka S, Yoshida S, Chory J. . BRI1 is a critical component of a plasma-membrane receptor for plant steroids. Nature. Castasterone

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BRI1 6.47 Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 464.35 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.50
TPSA 97.99
RB 5
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
11268216 Castasterone

Biochemical assay BL-binding competition pIC50 (half maximal inhibitory concentration, -log10) 6.47
Ta Structure Name Drugbank ID
0.9565 5-Exo-Hydroxycamphor DB02817
0.8750 7-beta-Hydroxyepiandrosterone DB06622
0.8696 Ganaxolone DB05087
0.8696 Aetiocholanolone DB02854
0.8696 5beta-dihydrotestosterone DB07447
0.8696 Brexanolone DB11859
0.8696 Eltanolone DB12308
0.8696 Sepranolone DB12972
0.8696 Mesterolone DB13587
0.8696 Drostanolone DB00858
0.8696 Stanolone DB02901
0.8333 Deoxycholic acid DB03619
0.8333 Hydroxydione DB08956
0.8333 Alfaxalone DB11371
0.8333 (2s,4s)-Alpha-Campholinic Acid DB02906