LigandBoxID:D02186

SMILES: COC2CC(OC4C(C(OC(C(C(C(C(C1(CC(C(C4C)OC3OC(CC(C3O)N(C)C)C)C)CO1)=O)C)O)C)C)=O)C)OC(C2O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D02186

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C35H62NO12 688.876 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
12 18 -3.8112 -12.3608
LOGS LOGP    
$$$$ -1.4926    

Links to the same SMILES compounds

LIGANDBOX C01946 HTS1306-00904153 HTS1306-01576436 PDB_ZIO
CHEMBL CHEMBL1357195 CHEMBL1514661 CHEMBL1623938 CHEMBL606258
PUBCHEM 16401036 16757751 16757752 18469535 197854
19822 20056627 20407244 20407245 21126646 23306069
23617859 23618776 23919692 24214 25203188 44659926
456832 4587 4681249 49827124 49827125 5284598
53393705 53393706 54692994 54692998 54695528 54708908
54723727 54724549 54741029 5702141 5702142 59041446
59069662 59959564 6419966 6604330 72492 72493


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