ID: ALA518293

Max Phase: Preclinical

Molecular Formula: C15H22O2

Molecular Weight: 234.34

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CC1(C)C[C@H]2C=C3COC(O)[C@]34C[C@]4(C)[C@H]2C1

Standard InChI:  InChI=1S/C15H22O2/c1-13(2)5-9-4-10-7-17-12(16)15(10)8-14(15,3)11(9)6-13/h4,9,11-12,16H,5-8H2,1-3H3/t9-,11+,12?,14-,15+/m1/s1

Standard InChI Key:  JPFARHSFKRUMBZ-SZNYSYDQSA-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: 2.72

#Rotatable Bonds: 0

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.87

CX Basic pKa:

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: 3.19

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