ID: ALA479504

Max Phase: Preclinical

Molecular Formula: C15H22O2

Molecular Weight: 234.34

Molecule Type: Small molecule

Representations

Synonyms (1): Vellerol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H]1C=C(C=O)C(CO)=C[C@@H]2CC(C)(C)C[C@@H]21

Standard InChI:  InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8,10-11,14,17H,6-7,9H2,1-3H3/t10-,11+,14+/m0/s1

Standard InChI Key:  VLSLDDINWGVCNM-MISXGVKJSA-N

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

Properties

Molecular Weight: 234.34

Molecular Weight (Monoisotopic): 234.1620

AlogP: 2.73

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: 2.85

References

1. Sterner O, Bergman R, Kihlberg J, Wickberg B.  (1985)  The Sesquiterpenes of Lactarius vellereus and Their Role in a Proposed Chemical Defense System,  48  (2): [10.1021/np50038a013]

Source

Source(1):

• Scientific Literature