Standard InChI: InChI=1S/C16H18O2/c1-17-15-10-8-13(9-11-15)6-7-14-4-3-5-16(12-14)18-2/h3-5,8-12H,6-7H2,1-2H3
Standard InChI Key: RISOXQXSFOVFBL-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
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Bacillus subtilis 32866 Activities
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Candida albicans 78123 Activities
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Trichophyton mentagrophytes 4846 Activities
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Amorphotheca resinae 75 Activities
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Trichostrongylus colubriformis 210 Activities
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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
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Properties
Molecular Weight: 242.32
Molecular Weight (Monoisotopic): 242.1307
AlogP: 3.49
#Rotatable Bonds: 5
Polar Surface Area: 18.46
Molecular Species: NEUTRAL
HBA: 2
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 2
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.19
CX LogD: 4.19
Aromatic Rings: 2
Heavy Atoms: 18
QED Weighted: 0.80
Np Likeness Score: -0.26
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.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]
3.Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3):[PMID:29019405][10.1021/acs.jnatprod.6b01046]
