iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2028

Identifiers

  • Common name: 16-O-Me-FC-H
  • Canonical SMILES: 
    COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=C(CC[C@]3(C)C=C12)C(C)C
  • IUPAC name: 
    (2S,3R,4S,5S,6R)-2-{[(3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-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/C27H44O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h10,13-15,17,19,21-26,28-32H,6-9,11-12H2,1-5H3/t14-,15-,17+,19-,21-,22-,23+,24-,25-,26-,27-/m1/s1
  • InChiKey: 
    ZKINNMSFCCOPQI-RXNGSEETSA-N

External links


168323003
0V4

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. 16-O-Me-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 5.21 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 496.30 g/mol
HBA 8
HBD 5
HBA + HBD 13
AlogP 0.99
TPSA 128.84
RB 6
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 16-O-Me-FC-H

Biochemical assay Fluorescence Polarization pEC50 (half maximal effective concentration, -log10) 5.21
10.1016/j.chembiol.2013.03.015 16-O-Me-FC-H

Biochemical assay Fluorescence Polarization Kd ratio (Kd without/with ligand 20.00
Ta Structure Name Drugbank ID
0.8515 Fusicoccin DB01780
0.7745 9,10-Deepithio-9,10-Didehydroacanthifolicin DB02169
0.7021 (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
0.6789 P-57AS3 DB06569
0.6782 Ginsenoside Rg1 DB06750
0.6742 Ginsenoside C DB06748
0.6742 Ginsenoside Rb1 DB06749
0.6742 Ginsenoside B2 DB14815
0.6667 Narasin DB11432
0.6667 Salinomycin DB11544
0.6500 Ouabain DB01092
0.6471 Deslanoside DB01078
0.6415 Oleandrin DB12843
0.6372 Metildigoxin DB13401
0.6372 Digoxin DB00390