Responsive image

Common name

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

IUPAC name

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

SMILES

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

Common name

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

IUPAC name

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

SMILES

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

INCHI

InChI=1S/C14H22O3/c1-3-4-10-7-12-11(6-5-9(2)15)13(16)8-14(12)17-10/h4-6,9,11-16H,3,7-8H2,1-2H3/b6-5+,10-4-/t9-,11+,12+,13+,14-/m0/s1

FORMULA

C14H22O3

Responsive image

Common name

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

IUPAC name

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





Molecular weight

238.323

clogP

2.026

clogS

-0.842

Frequency

0.0003





HBond Acceptor

3

HBond Donor

2

Total Polar
Surface Area

49.69

Number of Rings

2

Rotatable Bond

3

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
1zky_ligand_1_0.mol2 1zky 0.586667 -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 0.586667 -7.30 C[C@@H]1[C@H]2C(=CC[C@@]1(COC2)CO)C 13
2b1v_ligand_1_0.mol2 2b1v 0.586667 -7.07 C(O)[C@@]12C[C@@H](C(=CC1)C)COC2 12
3e6y_ligand_2_35.mol2 3e6y 0.585714 -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
1n0s_ligand_frag_0.mol2 1n0s 0.552083 -8.08 C1(=O)C=C2[OH+][C@H]3C[C@@H](CC[C@@H]3C[C@@H]2C=C1)O 16
2f14_ligand_frag_6.mol2 2f14 0.552083 -5.89 C1[C@H]2C=CC(=O)C=C2[OH+][C@@H]2C[C@@H](CC[C@@H]12)O 16
4tw8_ligand_1_0.mol2 4tw8 0.55 -5.43 C[C@H]1[C@H]2[OH+]C3=CC(=O)C=C[C@@H]3C[C@@H]2CC=C1O 17
4tw8_ligand_frag_0.mol2 4tw8 0.55 -5.28 C1[C@H]2C=CC(=O)C=C2[OH+][C@H]2[C@H]1CC=C(C2)O 16
1o9e_ligand_2_17.mol2 1o9e 0.544118 -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
104 , 11