Caryophyllenyl alcohol

ID: ALA3120650

Chembl Id: CHEMBL3120650

Cas Number: 56747-96-7

PubChem CID: 11746218

Max Phase: Preclinical

Molecular Formula: C15H26O

Molecular Weight: 222.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C[C@H]2[C@H]1CC[C@]1(C)CCC[C@@]2(O)C1

Standard InChI:  InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1

Standard InChI Key:  FUQAYSQLAOJBBC-PAPYEOQZSA-N

Alternative Forms

1. Parent:

   

   ALA3120650

   Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, (1R,2S,5R,8S)-

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: 222.37

Molecular Weight (Monoisotopic): 222.1984

AlogP: 3.75

#Rotatable Bonds: 0

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.66

Np Likeness Score: 2.92

References

1. Ramos Alvarenga RF, Wan B, Inui T, Franzblau SG, Pauli GF, Jaki BU..  (2014)  Airborne antituberculosis activity of Eucalyptus citriodora essential oil.,  77  (3): [PMID:24641242] [10.1021/np400872m]

2. Ding N, Jiang Y, Han L, Chen X, Ma J, Qu X, Mu Y, Liu J, Li L, Jiang C, Huang X..  (2016)  Bafilomycins and Odoriferous Sesquiterpenoids from Streptomyces albolongus Isolated from Elephas maximus Feces.,  79  (4): [PMID:26933756] [10.1021/acs.jnatprod.5b00827]

Source

Source(1):

• Scientific Literature