Standard InChI: InChI=1S/C31H38N2O8/c1-18(2)28(32)30(36)40-24-13-9-20(15-26(24)38-5)7-11-22(34)17-23(35)12-8-21-10-14-25(27(16-21)39-6)41-31(37)29(33)19(3)4/h7-16,18-19,28-29H,17,32-33H2,1-6H3/b11-7+,12-8+/t28-,29-/m0/s1
Standard InChI Key: RVFUPBDRJITFOE-ILTOYGKPSA-N
Associated Targets(Human)
Proteasome Macropain subunit MB1 2451 Activities
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LNCaP 8286 Activities
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Associated Targets(non-human)
Micrococcus 119 Activities
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Staphylococcus saprophyticus 562 Activities
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Enterobacter cloacae 7976 Activities
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Escherichia coli 133304 Activities
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Klebsiella aerogenes 4963 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: 566.65
Molecular Weight (Monoisotopic): 566.2628
AlogP: 3.74
#Rotatable Bonds: 14
Polar Surface Area: 157.24
Molecular Species: NEUTRAL
HBA: 10
HBD: 2
#RO5 Violations: 1
HBA (Lipinski): 10
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.64
CX Basic pKa: 7.61
CX LogP: 5.01
CX LogD: 4.49
Aromatic Rings: 2
Heavy Atoms: 41
QED Weighted: 0.15
Np Likeness Score: 0.40
References
1.Dubey SK, Sharma AK, Narain U, Misra K, Pati U.. (2008) Design, synthesis and characterization of some bioactive conjugates of curcumin with glycine, glutamic acid, valine and demethylenated piperic acid and study of their antimicrobial and antiproliferative properties., 43 (9):[PMID:18201805][10.1016/j.ejmech.2007.11.027]
2.Harish G, Venkateshappa C, Mythri RB, Dubey SK, Mishra K, Singh N, Vali S, Bharath MM.. (2010) Bioconjugates of curcumin display improved protection against glutathione depletion mediated oxidative stress in a dopaminergic neuronal cell line: Implications for Parkinson's disease., 18 (7):[PMID:20227282][10.1016/j.bmc.2010.02.029]
3.Zhang W, Bai H, Han L, Zhang H, Xu B, Cui J, Wang X, Ge Z, Li R.. (2018) Synthesis and biological evaluation of curcumin derivatives modified with α-amino boronic acid as proteasome inhibitors., 28 (14):[PMID:29886021][10.1016/j.bmcl.2018.06.004]
