(-) Carveol

ID: ALA1907992

Cas Number: 2102-58-1

PubChem CID: 94221

Max Phase: Preclinical

Molecular Formula: C10H16O

Molecular Weight: 152.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (-) Carveol | (-)-trans-Carveol|2102-58-1|trans-Carveol|(+/-)-trans-carveol|Carveol, trans-|p-Mentha-6,8-dien-2-ol, trans-|(1S,5R)-carveol|L-TRANS-CARVEOL|(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol|Carveol, trans-(-)-|Carveol, trans-(+/-)-|W241K84ZSQ|CHEBI:15389|2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, (1R,5S)-rel-|2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, (1S,5R)-|9182105Y3R|1197-07-5|trans-Carveole|t-Carveol|2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, trans-|(E)Show More⌵

Canonical SMILES:  C=C(C)[C@@H]1CC=C(C)[C@@H](O)C1

Standard InChI:  InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1

Standard InChI Key:  BAVONGHXFVOKBV-ZJUUUORDSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -6.1286    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286    3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8430    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8430    2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286    4.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    3.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8430    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  3  8  1  1
  1  9  1  6
  9 10  1  0
  9 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1907992

   (-)-trans-Carveol

Molecule Features

Natural Product: Yes

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: 152.24

Molecular Weight (Monoisotopic): 152.1201

AlogP: 2.28

#Rotatable Bonds: 1

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: 1.99

CX LogD: 1.99

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.57

Np Likeness Score: 2.97

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source

Source(1):

• Scientific Literature