Responsive image

Common name

(3R,5E,7E,9S,10R,12S)-9-hydroxy-3,10,12-trimethyl-2-oxacyclohexadeca-5,7-dien-1-one

IUPAC name

(3R,5E,7E,9S,10R,12S)-9-hydroxy-3,10,12-trimethyl-2-oxacyclohexadeca-5,7-dien-1-one

SMILES

CC1CC(C(C=CC=CCC(OC(=O)CCCC1)C)O)C

Common name

(3R,5E,7E,9S,10R,12S)-9-hydroxy-3,10,12-trimethyl-2-oxacyclohexadeca-5,7-dien-1-one

IUPAC name

(3R,5E,7E,9S,10R,12S)-9-hydroxy-3,10,12-trimethyl-2-oxacyclohexadeca-5,7-dien-1-one

SMILES

CC1CC(C(C=CC=CCC(OC(=O)CCCC1)C)O)C

INCHI

InChI=1S/C18H30O3/c1-14-9-7-8-12-18(20)21-16(3)10-5-4-6-11-17(19)15(2)13-14/h4-6,11,14-17,19H,7-10,12-13H2,1-3H3/b5-4+,11-6+/t14-,15+,16+,17+/m0/s1

FORMULA

C18H30O3

Responsive image

Common name

(3R,5E,7E,9S,10R,12S)-9-hydroxy-3,10,12-trimethyl-2-oxacyclohexadeca-5,7-dien-1-one

IUPAC name

(3R,5E,7E,9S,10R,12S)-9-hydroxy-3,10,12-trimethyl-2-oxacyclohexadeca-5,7-dien-1-one





Molecular weight

294.429

clogP

2.420

clogS

-2.408

Frequency

0.0003





HBond Acceptor

3

HBond Donor

1

Total Polar
Surface Area

46.53

Number of Rings

1

Rotatable Bond

0

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01129 Josamycin Responsive image Anti-Bacterial Agents; Macrolides; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Macrolides, Lincosamides and Streptogramins; CYP3A4 Inhibitors; For the treatment of bacterial infections.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4ttv_ligand.mol2 4ttv 0.74359 -9.92 [C@@H]1([C@@H](CC1)C(=O)O)[C@@H]1C/C=C/C=C(\C#N)/[C@@H]([C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@H](CC(=O)O1)O)O 35
1xdd_ligand_2_8.mol2 1xdd 0.680556 -8.16 C[C@@H]1[C@H]2[C@H](C[C@H](C=C2C=C[C@@H]1C)C)OC(=O)CC 18
1xdd_ligand_1_1.mol2 1xdd 0.680556 -7.98 [C@@H]1(C[C@H](C=C2[C@H]1C[C@H](C=C2)C)C)OC(=O)CC 17
1xdg_ligand_2_42.mol2 1xdg 0.680556 -7.96 [C@H]1([C@@H]2C(=C[C@@H](C[C@@H]2OC(=O)CC)C)C=C[C@@H]1C)C 18
1cqp_ligand_2_2.mol2 1cqp 0.680556 -7.94 C(C)C(=O)O[C@H]1C[C@H](C=C2C=C[C@@H]([C@H](C)[C@@H]12)C)C 18
1xdg_ligand_1_8.mol2 1xdg 0.680556 -7.79 C1[C@@H]2C(=C[C@@H](C[C@@H]2OC(=O)CC)C)C=C[C@@H]1C 17
1cqp_ligand_1_3.mol2 1cqp 0.680556 -7.77 C(C)C(=O)O[C@H]1C[C@H](C=C2C=C[C@@H](C[C@@H]12)C)C 17
1cqp_ligand.mol2 1cqp 0.670886 -8.31 [C@@H]1(C[C@@H](C)C=C2C=C[C@H](C)[C@@H]([C@@H]12)CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC 30
4wn5_ligand.mol2 4wn5 0.594203 -9.07 C(CCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO)O)CC 26
1xdg_ligand_2_39.mol2 1xdg 0.583333 -7.51 [C@H]1([C@@H]2C(=C[C@@H](C[C@@H]2OC=O)C)C=C[C@@H]1C)CC 17
101 , 11