3-beta-hydroxy dihydro costunolide

ID: ALA4582048

Chembl Id: CHEMBL4582048

PubChem CID: 68344426

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)C2CC1

Standard InChI:  InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12?,13-,14+/m0/s1

Standard InChI Key:  RLHPCSSGTQNSJN-YMHQTZQXSA-N

Alternative Forms

1. Parent:

   

   ALA4582048

   (3S,6E,9S,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-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: 250.34

Molecular Weight (Monoisotopic): 250.1569

AlogP: 2.60

#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: 2.44

CX LogD: 2.44

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 3.25

References

1.  (2012)  Antagonists and agonists of bitter taste receptors and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data