LigandBoxID:D08556

SMILES: C=CCC2C=C(CC(CC(C3OC(C(C(N4CCCCC4C(OC(C(C(CC2=O)O)C)C(=CC1CCC(C(C1)OC)O)C)=O)=O)=O)(C(CC3OC)C)O)OC)C)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D08556

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C44H69NO12 804.031 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
12 14 0.0189 -9.1659
LOGS LOGP    
-7.6289 2.4519    

Links to the same SMILES compounds

LIGANDBOX C01375 D00107 PDB_FK5
CHEMBL CHEMBL1331703 CHEMBL1518873 CHEMBL269732 CHEMBL368718 CHEMBL405819
CHEMBL66247
PUBCHEM 11158639 11332370 11549916 11556866 11700931
11849861 11983307 11983315 11983326 13006299 16069180
21158548 23308325 23377000 23581796 23672116 24849163
24978521 25030795 25241387 25241391 25241392 25241393
25241399 25241400 25241407 25241468 439492 44294761
44306093 44327643 44365199 44386696 445643 445647
45933569 49849722 49874294 51340306 5282315 53394824
5353987 5372 54611630 5472317 57206900 57369491
57417278 57892354 57910335 58584114 58946030 59032416
59042420 59049316 59111253 59112447 59118415 59141120
59746606 59917266 59918741 59974193 59993548 60035606
60086106 6426916 6435755 6436007 6473866 6475774
6476011 6479220 6479221 6536850 6610362 6912836
9812351 9832283 9853905 9876789 9898385 9918805
9920027 9940643 9963168 9963169


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