vetiverol

ID: ALA3732724

Cas Number: 89-88-3

PubChem CID: 101549

Max Phase: Preclinical

Molecular Formula: C15H24O

Molecular Weight: 220.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CC(O)CC(C)C2CC(=C(C)C)CC12

Standard InChI:  InChI=1S/C15H24O/c1-9(2)12-7-14-10(3)5-13(16)6-11(4)15(14)8-12/h5,11,13-16H,6-8H2,1-4H3

Standard InChI Key:  INIOTLARNNSXAE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2870    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2386   -1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    0.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  1  3  1  0
  3  4  1  0
  7  5  1  0
  4  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  2 11  1  0
  5 12  1  0
  9 13  2  0
 13 14  1  0
 13 15  1  0
  3 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3732724

   6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 220.36

Molecular Weight (Monoisotopic): 220.1827

AlogP: 3.70

#Rotatable Bonds: ┄

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.62

Np Likeness Score: 2.30

References

1.  (2013)  Agent for inhibiting odor of pyrazine derivatives, 

Source

Source(1):

• Patent Bioactivity Data