Standard InChI: InChI=1S/C57H44O11/c1-26-18-38-48(42(65)19-26)46(27-2-10-31(58)11-3-27)52(40-21-36(63)24-44-50(40)54(38)56(67-44)29-6-14-33(60)15-7-29)53-41-22-37(64)25-45-51(41)55(57(68-45)30-8-16-34(61)17-9-30)39-20-35(62)23-43(66)49(39)47(53)28-4-12-32(59)13-5-28/h2-25,46-47,52-66H,1H3/t46-,47-,52?,53?,54+,55+,56+,57+/m1/s1
Standard InChI Key: YJOJSELIMKPLBK-QZNUDZCWSA-N
Associated Targets(non-human)
Diplodia seriata 145 Activities
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Lasiodiplodia theobromae 193 Activities
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Diplodia mutila 102 Activities
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Neofusicoccum luteum 172 Activities
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Neofusicoccum parvum 61 Activities
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Botryosphaeria dothidea 71 Activities
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Phaeoacremonium minimum 24 Activities
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Candida albicans 78123 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: 904.97
Molecular Weight (Monoisotopic): 904.2884
AlogP: 11.04
#Rotatable Bonds: 5
Polar Surface Area: 200.53
Molecular Species: NEUTRAL
HBA: 11
HBD: 9
#RO5 Violations: 4
HBA (Lipinski): 11
HBD (Lipinski): 9
#RO5 Violations (Lipinski): 4
CX Acidic pKa: 8.79
CX Basic pKa:
CX LogP: 11.25
CX LogD: 11.23
Aromatic Rings: 8
Heavy Atoms: 68
QED Weighted: 0.08
Np Likeness Score: 0.81
References
1.Rivière C, Papastamoulis Y, Fortin PY, Delchier N, Andriamanarivo S, Waffo-Teguo P, Kapche GD, Amira-Guebalia H, Delaunay JC, Mérillon JM, Richard T, Monti JP.. (2010) New stilbene dimers against amyloid fibril formation., 20 (11):[PMID:20452207][10.1016/j.bmcl.2009.09.074]
2.Lambert C, Bisson J, Waffo-Téguo P, Papastamoulis Y, Richard T, Corio-Costet MF, Mérillon JM, Cluzet S.. (2012) Phenolics and their antifungal role in grapevine wood decay: focus on the Botryosphaeriaceae family., 60 (48):[PMID:23145924][10.1021/jf303290g]
3.Houillé B, Papon N, Boudesocque L, Bourdeaud E, Besseau S, Courdavault V, Enguehard-Gueiffier C, Delanoue G, Guérin L, Bouchara JP, Clastre M, Giglioli-Guivarc'h N, Guillard J, Lanoue A.. (2014) Antifungal activity of resveratrol derivatives against Candida species., 77 (7):[PMID:25014026][10.1021/np5002576]