ID: ALA478934

Max Phase: Preclinical

Molecular Formula: C15H16O2

Molecular Weight: 228.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(CCc2ccc(O)cc2)c1

Standard InChI:  InChI=1S/C15H16O2/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-4,7-11,16H,5-6H2,1H3

Standard InChI Key:  QHWSNPUNTSCHIE-UHFFFAOYSA-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: 228.29

Molecular Weight (Monoisotopic): 228.1150

AlogP: 3.19

#Rotatable Bonds: 4

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: 10.29

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: 0.09

References

1. Lorimer SD, Perry NB, Tangney RS..  (1993)  An antifungal bibenzyl from the New Zealand liverwort, Plagiochila stephensoniana. Bioactivity-directed isolation, synthesis, and analysis.,  56  (9): [PMID:8254344] [10.1021/np50099a002]

2. Sobolev VS, Khan SI, Tabanca N, Wedge DE, Manly SP, Cutler SJ, Coy MR, Becnel JJ, Neff SA, Gloer JB..  (2011)  Biological activity of peanut (Arachis hypogaea) phytoalexins and selected natural and synthetic Stilbenoids.,  59  (5): [PMID:21314127] [10.1021/jf104742n]

3. Asakawa Y, Nagashima F, Ludwiczuk A..  (2020)  Distribution of Bibenzyls, Prenyl Bibenzyls, Bis-bibenzyls, and Terpenoids in the Liverwort Genus Radula.,  83  (3): [PMID:32142276] [10.1021/acs.jnatprod.9b01132]

4. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source

Source(1):

• Scientific Literature