Responsive image

Common name

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

IUPAC name

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

SMILES

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

Common name

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

IUPAC name

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

SMILES

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

INCHI

InChI=1S/C12H18O2/c1-8-5-9-7-12(14)10(3-2-4-13)11(9)6-8/h2-3,9-14H,1,4-7H2/b3-2+/t9-,10+,11-,12+/m0/s1

FORMULA

C12H18O2

Responsive image

Common name

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

IUPAC name

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





Molecular weight

194.270

clogP

1.859

clogS

-0.911

Frequency

0.0003





HBond Acceptor

2

HBond Donor

2

Total Polar
Surface Area

40.46

Number of Rings

2

Rotatable Bond

2

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 0.756757 -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 0.756757 -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 0.756757 -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
2am9_ligand.mol2 2am9 0.717949 -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
3ihz_ligand_1_4.mol2 3ihz 0.69697 -6.66 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1fkf_ligand_1_3.mol2 1fkf 0.69697 -6.43 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1a7x_ligand_1_5.mol2 1a7x 0.69697 -5.97 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
4nnr_ligand_1_4.mol2 4nnr 0.69697 -5.86 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1qpl_ligand_2_23.mol2 1qpl 0.69697 -5.80 [C@@H]1(CC[C@@H](CC1)O)/C=C/C 10
104 , 11