iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2026

Identifiers

  • Common name: Fusicoccin J aglycon
  • Canonical SMILES: 
    COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)C=C12)C(C)C
  • IUPAC name: 
    (3R,4S,8R,9R,10R,11S,14S)-14-(methoxymethyl)-3,10-dimethyl-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-diene-4,8,9-triol
  • InChi: 
    InChI=1S/C21H34O4/c1-11(2)15-8-17(22)21(4)9-16-13(10-25-5)6-7-14(16)12(3)19(23)20(24)18(15)21/h9,11-14,17,19-20,22-24H,6-8,10H2,1-5H3/t12-,13-,14+,17+,19-,20-,21+/m1/s1
  • InChiKey: 
    YZZBBYUVOSVRJT-XIQBLEEISA-N

External links


168317794
FJA

External search

Bibliography (1)

Publication Name
Anders Carolin, Higuchi Yusuke, Koschinsky Kristin, Bartel Maria, Schumacher Benjamin, Thiel Philipp, Nitta Hajime, Preisig-Müller Regina, Schlichthörl Günter, Renigunta Vijay, Ohkanda Junko, Daut Jürgen, Kato Nobuo, Ottmann Christian. . A Semisynthetic Fusicoccane Stabilizes a Protein-Protein Interaction and Enhances the Expression of K+ Channels at the Cell Surface Chemistry & Biology. FC-J aglycone

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
14-3-3 / TASK-like 3.58 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 350.25 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 1.53
TPSA 69.92
RB 3
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.chembiol.2013.03.015 FC-J aglycone

Biochemical assay Fluorescence Polarization pEC50 (half maximal effective concentration, -log10) 3.58
10.1016/j.chembiol.2013.03.015 FC-J aglycone

Biochemical assay Fluorescence Polarization Kd ratio (Kd without/with ligand 2.60
Ta Structure Name Drugbank ID
0.6546 5-Hydroxymethyl-Chonduritol DB03092
0.6482 HE-2200 DB06257
0.6333 Dinoprost DB12789
0.6296 7beta-hydroxycholesterol DB04706
0.6038 Sobrerol DB13315
0.5938 Lutein DB00137
0.5833 Prostalene DB11454
0.5750 (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL DB07716
0.5738 HE3286 DB05212
0.5634 Cholesteryl Linoleate DB02092
0.5556 17alpha-methyl-3beta,17beta-dihydroxyandrost-4-ene DB01474
0.5556 1-Androstenediol DB01503
0.5556 4-Androstenediol DB01526
0.5556 Bolandiol DB01554
0.5469 Dinoprostone DB00917