ID: ALA510713

Max Phase: Preclinical

Molecular Formula: C17H26O3

Molecular Weight: 278.39

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C=CCCCCCCCCC/C=C1\C(=O)OC(=C)[C@H]1O

Standard InChI:  InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13,16,18H,1-2,4-12H2/b15-13-/t16-/m1/s1

Standard InChI Key:  OFUXNQJZVMQBJO-UGEDRFTOSA-N

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

Properties

Molecular Weight: 278.39

Molecular Weight (Monoisotopic): 278.1882

AlogP: 4.04

#Rotatable Bonds: 10

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.89

CX Basic pKa:

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.28

Np Likeness Score: 1.51

References

1. Anderson JE, Ma WW, Smith DL, Chang CJ, McLaughlin JL..  (1992)  Biologically active gamma-lactones and methylketoalkenes from Lindera benzoin.,  55  (1): [PMID:1602301] [10.1021/np50079a011]

Source

Source(1):

• Scientific Literature