iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2025

Identifiers

  • Common name: Fusicoccin A 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@H](C)COC(C)=O
  • IUPAC name: 
    (2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4,8,9-trihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate
  • InChi: 
    InChI=1S/C23H36O6/c1-12(10-29-14(3)24)17-8-19(25)23(4)9-18-15(11-28-5)6-7-16(18)13(2)21(26)22(27)20(17)23/h9,12-13,15-16,19,21-22,25-27H,6-8,10-11H2,1-5H3/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1
  • InChiKey: 
    JWXDGEQLSBXQMO-KJYHUIMWSA-N

External links


168317793
FW1

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-A 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 3.68 cancer Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 408.25 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 0.61
TPSA 96.22
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 FC-A aglycone

Biochemical assay Fluorescence Polarization pEC50 (half maximal effective concentration, -log10) 3.68
10.1016/j.chembiol.2013.03.015 FC-A aglycone

Biochemical assay Fluorescence Polarization Kd ratio (Kd without/with ligand 3.00
Ta Structure Name Drugbank ID
0.7324 Cholesteryl Linoleate DB02092
0.6857 Pregnenolone acetate DB14626
0.6588 Pravastatin DB00175
0.6579 Brefeldin A DB07348
0.6375 Mevinolinic acid DB03785
0.6375 Tenivastatin DB14714
0.6337 Fusicoccin DB01780
0.6250 13-Acetylphorbol DB04376
0.6220 Caprospinol DB05263
0.6216 Digitoxigenin DB04177
0.6133 Digoxigenin DB03671
0.5955 Mupirocin DB00410
0.5952 Mevastatin DB06693
0.5952 Lovastatin DB00227
0.5952 Simvastatin DB00641