LigandBoxID:D02524

SMILES: CCC3OC(C(C(C(C(C(CC(C(C(C(C3(O)C)O)C)=O)C)(O)C)OC2OC(CC(C2O)N(C)C)C)C)OC1OC(C(C(C1)(OC)C)O)C)C)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D02524

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C37H68NO13 734.945 1 6
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
13 18 -3.8945 -11.9870
LOGS LOGP    
-4.0306 -3.1782    

Links to the same SMILES compounds

LIGANDBOX C01912 D00140 D02009 D02184 D04054
D07909 D07910 HTS1306-00104539 HTS1306-00117887 HTS1306-02275355 HTS1306-02497967
PDB_ERY
CHEMBL CHEMBL1200476 CHEMBL1200506 CHEMBL1200510 CHEMBL1200657 CHEMBL1315430
CHEMBL1317549 CHEMBL1328576 CHEMBL1528078 CHEMBL1671887 CHEMBL406286 CHEMBL406517
CHEMBL532
PUBCHEM 10032882 10034132 10034134 10372826 10417564
10462843 10463622 10463887 10723755 10897911 11286217
11499125 11707630 11803116 11954249 11970254 12559
12560 12788533 12788536 13206344 154399 154401
15986866 15986867 16051953 16061464 16212992 16213052
16219330 16219331 16219336 16219337 16401342 16757675
16759276 182952 18397931 18528812 18528813 20055320
20135323 21115966 21115967 21128735 21139504 21139771
21139772 21159395 21550772 22489166 22836457 22836625
22836626 22836627 22836628 22915922 23052204 23229191
23424559 23617199 23618034 23719481 24206512 24797108
24847979 3255 42620092 44120002 44317775 44451949
44547820 44547821 44563509 44629456 44629874 450049
45107169 45107170 45107189 45107190 45107266 45107267
45107268 45107269 45107272 45107273 45107578 45107580
45107581 45107582 456592 456593 456637 456641
46201948 46201949 46201950 46202286 46202287 46202288
46205956 46206845 467794 467795 46781491 46870290
4713001 472162 488021 488031 489009 49867933
50921407 50987678 50987679 51066559 51066560 5260126
5284394 53384902 53384904 53384912 53384913 53393684
53393685 54359201 54693467 54702990 54737276 56841976
5702270 57357417 57357418 57357515 57358549 57358551
57369676 57587180 57893297 58593559 58594795 59022390
59062422 59064284 59093569 59284311 59511080 59897430
59903654 59974395 60009793 60024420 60044171 60086513
60940 62860 6364614 6449960 6481223 6540620
6602506 6604221 6604684 6713919 71469 8233
83935 83938 83951 83953 83961 83991
84006 84021 84035 86475 86487 88122
88133 9360 9361 9812538 9833119 9833120
9833126 9854689 9876241 9896769 9898474 9919457
9919496 9919850 9941014 9987621


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