Common name
(2R,3R,4R)-2-[(Z)-but-2-enyl]-4-hydroxy-3-vinyl-cyclopentanone
IUPAC name
(2R,3R,4R)-2-[(Z)-but-2-enyl]-4-hydroxy-3-vinyl-cyclopentanone
SMILES
C(C1C(=O)CC(C1C=C)O)C=CC
Common name
(2R,3R,4R)-2-[(Z)-but-2-enyl]-4-hydroxy-3-vinyl-cyclopentanone
IUPAC name
(2R,3R,4R)-2-[(Z)-but-2-enyl]-4-hydroxy-3-vinyl-cyclopentanone
SMILES
C(C1C(=O)CC(C1C=C)O)C=CC
INCHI
InChI=1S/C11H16O2/c1-3-5-6-9-8(4-2)10(12)7-11(9)13/h3-5,8-10,12H,2,6-7H2,1H3/b5-3-/t8-,9-,10-/m1/s1
FORMULA
C11H16O2
Common name
(2R,3R,4R)-2-[(Z)-but-2-enyl]-4-hydroxy-3-vinyl-cyclopentanone
IUPAC name
(2R,3R,4R)-2-[(Z)-but-2-enyl]-4-hydroxy-3-vinyl-cyclopentanone
Molecular weight
180.244
clogP
2.174
clogS
-1.217
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00774 | Dinoprostone |
|
For the termination of pregnancy during the second trimester (from the 12th through the 20th gestational week as calculated from the first day of the last normal menstrual period), as well as for evacuation of the uterine contents in the management of missed abortion or intrauterine fetal death up to 28 weeks of gestational age as calculated from the first day of the last normal menstrual period. Also used in the management of nonmetastatic gestational trophoblastic disease (benign hydatidiform mole). Other indications include improving the cervical inducibility (cervical ; |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gni_ligand.mol2 | 1gni | 0.7 | -8.55 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 1hms_ligand.mol2 | 1hms | 0.7 | -8.09 | C(C(=O)O)CCCCCC/C=C\CCCCCCCC | 21 |
| 1lfo_ligand.mol2 | 1lfo | 0.7 | -8.08 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkj_ligand.mol2 | 4tkj | 0.7 | -7.99 | C(=O)(O)CCCCCCCCCCC/C=C/CC | 19 |
| 1g74_ligand.mol2 | 1g74 | 0.7 | -7.96 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4lkt_ligand.mol2 | 4lkt | 0.7 | -7.93 | C(=O)(CCCCCCCCCC/C=C\CCCCC)O | 21 |
| 1vyf_ligand.mol2 | 1vyf | 0.7 | -7.90 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkh_ligand.mol2 | 4tkh | 0.7 | -7.63 | C(=O)(O)CCCCCCCCC/C=C/CC | 17 |
| 2lkk_ligand.mol2 | 2lkk | 0.7 | -7.59 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4qf7_ligand.mol2 | 4qf7 | 0.64 | -8.26 | C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)C(=O)C[C@]1([C@H]3CC[C@@H]1C(=O)CO)C | 26 |
101 ,
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