Responsive image

Common name

(1R,2R,3aS,6aS)-1-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-5-methylene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

IUPAC name

(1R,2R,3aS,6aS)-1-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-5-methylene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

SMILES

CC(C)C(O)C=CC1C2C(CC1O)CC(=C)C2

Common name

(1R,2R,3aS,6aS)-1-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-5-methylene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

IUPAC name

(1R,2R,3aS,6aS)-1-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-5-methylene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

SMILES

CC(C)C(O)C=CC1C2C(CC1O)CC(=C)C2

INCHI

InChI=1S/C15H24O2/c1-9(2)14(16)5-4-12-13-7-10(3)6-11(13)8-15(12)17/h4-5,9,11-17H,3,6-8H2,1-2H3/b5-4+/t11-,12+,13-,14+,15+/m0/s1

FORMULA

C15H24O2

Responsive image

Common name

(1R,2R,3aS,6aS)-1-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-5-methylene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

IUPAC name

(1R,2R,3aS,6aS)-1-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-5-methylene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol





Molecular weight

236.350

clogP

2.653

clogS

-1.381

Frequency

0.0003





HBond Acceptor

2

HBond Donor

2

Total Polar
Surface Area

40.46

Number of Rings

2

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00938 Iloprost Responsive image Platelet Aggregation Inhibitors; Vasodilator Agents; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Used for the treatment of pulmonary arterial hypertension.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
3e6y_ligand_1_6.mol2 3e6y 0.789474 -7.86 C(C)(C)[C@H]1[C@@H]2C[C@@H]([C@@H]([C@H]3C(=C[C@]2(CC1)C)[C@@H](CC3)O)C)O 21
3e6y_ligand_1_7.mol2 3e6y 0.789474 -7.86 C[C@@]1(C2=C[C@@]3([C@@H](C[C@@H]([C@@H]([C@@H]2CC1)C)O)CCC3)C)O 19
3e6y_ligand_frag_6.mol2 3e6y 0.789474 -7.50 C1[C@H]2CCC[C@@]2(C=C2[C@@H](CC[C@H]2[C@H]([C@H]1O)C)O)C 18
1o9e_ligand_2_1.mol2 1o9e 0.763158 -8.00 C[C@@H]1C2=C[C@@]3([C@@H]([C@@H](C[C@@H]3O)CC)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C 21
1o9e_ligand_1_2.mol2 1o9e 0.763158 -7.76 C[C@@H]1C2=C[C@@]3([C@@H](CC[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C 19
1o9e_ligand_1_0.mol2 1o9e 0.763158 -7.69 [C@@H]12[C@@H](C[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O)CC 20
1o9e_ligand_frag_0.mol2 1o9e 0.763158 -7.45 [C@@H]12CC[C@@H]([C@@]1(C=C1CCC[C@H]1[C@H]([C@H](C2)O)C)C)O 18
2am9_ligand.mol2 2am9 0.75 -10.14 C1C[C@@H](O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1O)C 22
101 , 11