iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2027

Identifiers

  • Common name: Fusicoccin H
  • Canonical SMILES: 
    CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)C3=C[C@@]2(C)CC1
  • IUPAC name: 
    (2S,3R,4S,5S,6R)-2-{[(3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
  • InChi: 
    InChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/t13-,14-,16+,18-,20-,21-,22+,23-,24-,25-,26-/m1/s1
  • InChiKey: 
    FQPATHNUIPAADA-RLGUMQDJSA-N

External links


442028
0DV

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-H

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 3.73 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 482.29 g/mol
HBA 8
HBD 6
HBA + HBD 14
AlogP 0.35
TPSA 139.84
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 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-H

Biochemical assay Fluorescence Polarization Kd ratio (Kd without/with ligand 2.70
10.1016/j.chembiol.2013.03.015 FC-H

Biochemical assay Fluorescence Polarization pEC50 (half maximal effective concentration, -log10) 3.73
Ta Structure Name Drugbank ID
0.8317 Fusicoccin DB01780
0.7549 9,10-Deepithio-9,10-Didehydroacanthifolicin DB02169
0.6941 Ginsenoside Rg1 DB06750
0.6897 Ginsenoside C DB06748
0.6897 Ginsenoside Rb1 DB06749
0.6897 Ginsenoside B2 DB14815
0.6808 (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
0.6633 Ouabain DB01092
0.6606 P-57AS3 DB06569
0.6600 Deslanoside DB01078
0.6500 Metildigoxin DB13401
0.6500 Digoxin DB00390
0.6500 Digitoxin DB01396
0.6486 Narasin DB11432
0.6486 Salinomycin DB11544