Standard InChI: InChI=1S/C23H24O5/c1-26-20-10-8-16(14-22(20)28-3)12-18-6-4-5-17(23(18)25)11-15-7-9-19(24)21(13-15)27-2/h7-14,24H,4-6H2,1-3H3/b17-11+,18-12+
Standard InChI Key: RKLGDOVXTWAECG-JYFOCSDGSA-N
Associated Targets(Human)
SW-620 52400 Activities
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A549 127892 Activities
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HT-1080 3966 Activities
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MCF7 126967 Activities
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NHDF 1164 Activities
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Associated Targets(non-human)
RAW264.7 28094 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: 380.44
Molecular Weight (Monoisotopic): 380.1624
AlogP: 4.64
#Rotatable Bonds: 5
Polar Surface Area: 64.99
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.48
CX Basic pKa:
CX LogP: 4.82
CX LogD: 4.82
Aromatic Rings: 2
Heavy Atoms: 28
QED Weighted: 0.77
Np Likeness Score: 0.12
References
1.Dong L, Zheng S, Zhang Y, Jiang X, Wu J, Zhang X, Shan X, Liang D, Ying S, Feng J, Liang G. (2015) Design, synthesis, and evaluation of semi-conservative mono-carbonyl analogs of curcumin as anti-inflammatory agents against lipopolysaccharide-induced acute lung injury, 6 (8):[10.1039/C5MD00113G]
