Standard InChI: InChI=1S/C13H16O4/c1-8(2)12(15)7-10-6-9(13(16)17-3)4-5-11(10)14/h4-6,12,14-15H,1,7H2,2-3H3
Standard InChI Key: ADJMAKIJBCRROI-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania amazonensis 3813 Activities
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Leishmania braziliensis 1091 Activities
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Leishmania donovani 89745 Activities
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Trypanosoma cruzi 99888 Activities
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Plasmodium falciparum 966862 Activities
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Cladosporium cladosporioides 101 Activities
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Cladosporium sphaerospermum 47 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: 236.27
Molecular Weight (Monoisotopic): 236.1049
AlogP: 1.66
#Rotatable Bonds: 4
Polar Surface Area: 66.76
Molecular Species: NEUTRAL
HBA: 4
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.64
CX Basic pKa:
CX LogP: 2.23
CX LogD: 2.20
Aromatic Rings: 1
Heavy Atoms: 17
QED Weighted: 0.62
Np Likeness Score: 1.56
References
1.Lago JH, Ramos CS, Casanova DC, Morandim Ade A, Bergamo DC, Cavalheiro AJ, Bolzani Vda S, Furlan M, Guimarães EF, Young MC, Kato MJ.. (2004) Benzoic acid derivatives from Piper species and their fungitoxic activity against Cladosporium cladosporioides and C. sphaerospermum., 67 (11):[PMID:15568762][10.1021/np030530j]
2.Flores N, Jiménez IA, Giménez A, Ruiz G, Gutiérrez D, Bourdy G, Bazzocchi IL.. (2008) Benzoic acid derivatives from Piper species and their antiparasitic activity., 71 (9):[PMID:18712933][10.1021/np800104p]
