Responsive image

Common name

(2Z,3aR,4R,5R,6aS)-2-ethylidene-4-[(E,3S)-3-hydroxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-ol

IUPAC name

(2Z,3aR,4R,5R,6aS)-2-ethylidene-4-[(E,3S)-3-hydroxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-ol

SMILES

C(=CC(O)C)C1C2C(OC(=CC)C2)CC1O

Common name

(2Z,3aR,4R,5R,6aS)-2-ethylidene-4-[(E,3S)-3-hydroxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-ol

IUPAC name

(2Z,3aR,4R,5R,6aS)-2-ethylidene-4-[(E,3S)-3-hydroxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-ol

SMILES

C(=CC(O)C)C1C2C(OC(=CC)C2)CC1O

INCHI

InChI=1S/C13H20O3/c1-3-9-6-11-10(5-4-8(2)14)12(15)7-13(11)16-9/h3-5,8,10-15H,6-7H2,1-2H3/b5-4+,9-3-/t8-,10+,11+,12+,13-/m0/s1

FORMULA

C13H20O3

Responsive image

Common name

(2Z,3aR,4R,5R,6aS)-2-ethylidene-4-[(E,3S)-3-hydroxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-ol

IUPAC name

(2Z,3aR,4R,5R,6aS)-2-ethylidene-4-[(E,3S)-3-hydroxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-ol





Molecular weight

224.296

clogP

1.643

clogS

-0.438

Frequency

0.0003





HBond Acceptor

3

HBond Donor

2

Total Polar
Surface Area

49.69

Number of Rings

2

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01084 Epoprostenol Responsive image Platelet Aggregation Inhibitors; Antihypertensive Agents; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; For the long-term intravenous treatment of primary pulmonary hypertension and pulmonary hypertension associated with the scleroderma spectrum of disease in NYHA Class III and Class IV patients who do not respond adequately to conventional therapy.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
3e6y_ligand_2_35.mol2 3e6y 0.602941 -7.77 O(C)C[C@@]1(C2=C[C@@]3([C@@H](C[C@@H]([C@@H]([C@@H]2CC1)C)O)CCC3)C)O 21
1zky_ligand_1_0.mol2 1zky 0.60274 -7.58 C(O)[C@@]12[C@H](C)[C@@H](C(=C[C@H]1C)C)COC2 14
2fai_ligand_1_0.mol2 2fai 0.60274 -7.30 C[C@@H]1[C@H]2C(=CC[C@@]1(COC2)CO)C 13
2b1v_ligand_1_0.mol2 2b1v 0.60274 -7.07 C(O)[C@@]12C[C@@H](C(=CC1)C)COC2 12
1o9e_ligand_2_17.mol2 1o9e 0.560606 -7.71 O(C)C[C@@H]1C2=C[C@@]3([C@@H](CC[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C 21
1zky_ligand_frag_0.mol2 1zky 0.547945 -7.39 C[C@@H]1[C@H]2C(=C[C@H]([C@@H]1COC2)C)C 12
2fai_ligand_frag_0.mol2 2fai 0.547945 -7.12 C[C@@H]1[C@H]2C(=CC[C@@H]1COC2)C 11
2b1v_ligand_frag_0.mol2 2b1v 0.547945 -6.92 C1[C@H]2C(=CC[C@@H]1COC2)C 10
100 , 11