Delta-Damascone

ID: ALA4514620

Cas Number: 57378-68-4

PubChem CID: 5365916

Product Number: D693072, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H20O

Molecular Weight: 192.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)C1C(C)C=CCC1(C)C

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

Standard InChI Key:  XEJGJTYRUWUFFD-FNORWQNLSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   39.7948   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5026   -2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2144   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2144   -3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5026   -4.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7948   -3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9219   -2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5026   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7951   -1.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2141   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2141   -0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9216    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3864   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9761   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  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:

   

   ALA4514620

   Delta 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: 3.37

#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: 3.87

CX LogD: 3.87

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.48

Np Likeness Score: 1.95

References

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

Source

Source(1):

• Patent Bioactivity Data