Responsive image

Common name

[(1S,3S,7S,8S,8aR)-3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate

IUPAC name

[(1S,3S,7S,8S,8aR)-3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate

SMILES

C(C)C(=O)OC1C2C(C(C=CC2=CC(C1)O)C)C

Common name

[(1S,3S,7S,8S,8aR)-3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate

IUPAC name

[(1S,3S,7S,8S,8aR)-3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate

SMILES

C(C)C(=O)OC1C2C(C(C=CC2=CC(C1)O)C)C

INCHI

InChI=1S/C15H22O3/c1-4-14(17)18-13-8-12(16)7-11-6-5-9(2)10(3)15(11)13/h5-7,9-10,12-13,15-16H,4,8H2,1-3H3/t9-,10-,12+,13-,15+/m0/s1

FORMULA

C15H22O3

Responsive image

Common name

[(1S,3S,7S,8S,8aR)-3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate

IUPAC name

[(1S,3S,7S,8S,8aR)-3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] propanoate





Molecular weight

250.333

clogP

1.663

clogS

-1.473

Frequency

0.0003





HBond Acceptor

3

HBond Donor

1

Total Polar
Surface Area

46.53

Number of Rings

2

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00064 Pravastatin Responsive image Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; For the treatment of hypercholesterolemia and to reduce the risk of cardiovascular disease.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
1xdd_ligand_2_8.mol2 1xdd 0.84 -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 0.84 -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 0.84 -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 0.84 -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 0.84 -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 0.84 -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 0.839506 -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
1xdg_ligand_2_39.mol2 1xdg 0.746667 -7.51 [C@H]1([C@@H]2C(=C[C@@H](C[C@@H]2OC=O)C)C=C[C@@H]1C)CC 17
1xdg_ligand_1_7.mol2 1xdg 0.746667 -7.50 [C@H]1([C@@H]2C(=C[C@@H](C[C@@H]2OC=O)C)C=C[C@@H]1C)C 16
1cqp_ligand_2_0.mol2 1cqp 0.746667 -7.49 CC[C@H]1[C@H](C=CC2=C[C@@H](C[C@@H]([C@H]12)OC=O)C)C 17
107 , 11