Standard InChI: InChI=1S/C30H30O8/c1-33-25-13-9-19(15-29(25)37-5)7-11-23(31)21-17-22(28(36-4)18-27(21)35-3)24(32)12-8-20-10-14-26(34-2)30(16-20)38-6/h7-18H,1-6H3/b11-7+,12-8+
Standard InChI Key: ZEALIXUZVXSYRI-MKICQXMISA-N
Associated Targets(non-human)
Rhizopus arrhizus 810 Activities
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Aspergillus niger 16508 Activities
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Candida albicans 78123 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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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
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Properties
Molecular Weight: 518.56
Molecular Weight (Monoisotopic): 518.1941
AlogP: 5.53
#Rotatable Bonds: 12
Polar Surface Area: 89.52
Molecular Species: NEUTRAL
HBA: 8
HBD: 0
#RO5 Violations: 2
HBA (Lipinski): 8
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 2
CX Acidic pKa:
CX Basic pKa:
CX LogP: 4.86
CX LogD: 4.86
Aromatic Rings: 3
Heavy Atoms: 38
QED Weighted: 0.23
Np Likeness Score: 0.09
References
1.Husain A, Ahmad A, Mkhalid IAI, Mishra R, Rashid M. (2013) Synthesis and antimicrobial activity of bischalcone derivatives, 22 (4):[10.1007/s00044-012-0137-4]
