Beta-Damascone

ID: ALA4565078

Cas Number: 2376-92-3

PubChem CID: 5374527

Max Phase: Preclinical

Molecular Formula: C13H20O

Molecular Weight: 192.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)C1=C(C)CCCC1(C)C

Standard InChI:  InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+

Standard InChI Key:  BGTBFNDXYDYBEY-FNORWQNLSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   22.4728   -2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1806   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8924   -2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8924   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1806   -4.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4728   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5999   -2.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1806   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4731   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8921   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8921   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5996   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0645   -2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6541   -2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  3  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4565078

   (E)-beta-Damascone

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: 192.30

Molecular Weight (Monoisotopic): 192.1514

AlogP: 3.66

#Rotatable Bonds: 2

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.61

Np Likeness Score: 1.53

References

1.  (2013)  Method for treating skin with retinoids and retinoid boosters, 

Source

Source(1):

• Patent Bioactivity Data