Alpha-Methyl Ionone

ID: ALA4569846

Cas Number: 127-42-4

PubChem CID: 61071

Max Phase: Preclinical

Molecular Formula: C14H22O

Molecular Weight: 206.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)C=CC1C(C)=CCCC1(C)C

Standard InChI:  InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3

Standard InChI Key:  VPKMGDRERYMTJX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   12.0268   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7346   -2.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4464   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4464   -4.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7346   -4.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0268   -4.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1539   -2.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7346   -2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4461   -1.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4461   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1536   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1536    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7346   -0.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6184   -2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2081   -3.3937    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  2  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  3  7  1  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
  1 14  1  0
  1 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569846

   Methyl-alpha-ionone

Molecule Features

Natural Product: Yes

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: 206.33

Molecular Weight (Monoisotopic): 206.1671

AlogP: 3.90

#Rotatable Bonds: 3

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: 4.02

CX LogD: 4.02

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.51

Np Likeness Score: 2.20

References

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

Source

Source(1):

• Patent Bioactivity Data