iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2030 - This compound has not been validated by a curator yet, data might be incomplete or inaccurate

Identifiers

  • Canonical SMILES: 
    COC[C@H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C/12)[C@H](C)COC(C)=O
  • InChi: 
    InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
  • InChiKey: 
    KXTYBXCEQOANSX-HPVXDZOISA-N

External links


71308204
FSC

External search
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW not available
HBA not available
HBD not available
HBA + HBD not available
AlogP not available
TPSA not available
RB not available
Radar chart

Compound properties unavailable

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
0 0 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
1.0000 Fusicoccin DB01780
0.7818 9,10-Deepithio-9,10-Didehydroacanthifolicin DB02169
0.7679 P-57AS3 DB06569
0.7546 Gitoformate DB13537
0.7339 Oleandrin DB12843
0.7156 Lanatoside C DB13467
0.7130 Acetyldigoxin DB13691
0.7130 Acetyldigitoxin DB00511
0.7023 Doramectin DB11400
0.6944 Deslanoside DB01078
0.6852 Metildigoxin DB13401
0.6852 Digoxin DB00390
0.6852 Digitoxin DB01396
0.6827 (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
0.6807 Narasin DB11432