3-betahydroxy pelenolide

ID: ALA4448202

Chembl Id: CHEMBL4448202

PubChem CID: 68344591

Max Phase: Preclinical

Molecular Formula: C15H24O3

Molecular Weight: 252.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C1=C\C[C@H](O)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1

Standard InChI:  InChI=1S/C15H24O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10-14,16H,4,6-8H2,1-3H3/b9-5+/t10-,11-,12-,13-,14+/m0/s1

Standard InChI Key:  LAOQYXNUSDEVJK-HLSJUQRUSA-N

Alternative Forms

1. Parent:

   

   ALA4448202

   (3S,3aS,6E,9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 252.35

Molecular Weight (Monoisotopic): 252.1725

AlogP: 2.68

#Rotatable Bonds: ┄

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 2.65

References

1.  (2014)  Methods of identifying antagonists of the hTAS2R46 bitter taste receptor, 

Source

Source(1):

• Patent Bioactivity Data