Standard InChI: InChI=1S/C20H22O4/c1-5-7-14-9-10-16(17(11-14)22-3)24-19-13-15(8-6-2)12-18(23-4)20(19)21/h5-6,9-13,21H,1-2,7-8H2,3-4H3
Standard InChI Key: IHJFUBOOWFHEMB-UHFFFAOYSA-N
Associated Targets(Human)
A2058 690 Activities
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Associated Targets(non-human)
Leishmania donovani 89745 Activities
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L929 3802 Activities
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Trypanosoma cruzi 99888 Activities
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B16-F10 4610 Activities
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Mus musculus 284745 Activities
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RAW264.7 28094 Activities
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c-Jun N-terminal kinase 16 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: 326.39
Molecular Weight (Monoisotopic): 326.1518
AlogP: 4.66
#Rotatable Bonds: 8
Polar Surface Area: 47.92
Molecular Species: NEUTRAL
HBA: 4
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.99
CX Basic pKa:
CX LogP: 5.05
CX LogD: 5.04
Aromatic Rings: 2
Heavy Atoms: 24
QED Weighted: 0.72
Np Likeness Score: 0.65
References
1.da Costa-Silva TA, Grecco SS, de Sousa FS, Lago JH, Martins EG, Terrazas CA, Varikuti S, Owens KL, Beverley SM, Satoskar AR, Tempone AG.. (2015) Immunomodulatory and Antileishmanial Activity of Phenylpropanoid Dimers Isolated from Nectandra leucantha., 78 (4):[PMID:25835647][10.1021/np500809a]
2.Ferreira DD, Sousa FS, Costa-Silva TA, Reimão JQ, Torrecilhas AC, Johns DM, Sear CE, Honorio KM, Lago JHG, Anderson EA, Tempone AG, Tempone AG.. (2019) Dehydrodieugenol B derivatives as antiparasitic agents: Synthesis and biological activity against Trypanosoma cruzi., 176 [PMID:31103897][10.1016/j.ejmech.2019.05.001]
3.de Sousa FS,Baldim JL,Azevedo RA,Figueiredo CR,Pieper P,Sear CE,Anderson EA,Lago JHG. (2020) Structure-activity relationship study of cytotoxic neolignan derivatives using multivariate analysis and computation-aided drug design., 30 (16):[PMID:32631547][10.1016/j.bmcl.2020.127349]
4.Bittencourt-Mernak MI, Pinheiro NM, da Silva RC, Ponci V, Banzato R, Pinheiro AJMCR, Olivo CR, Tibério IFLC, Lima Neto LG, Santana FPR, Lago JHG, Prado CM.. (2021) Effects of Eugenol and Dehydrodieugenol B from Nectandra leucantha against Lipopolysaccharide (LPS)-Induced Experimental Acute Lung Inflammation., 84 (8.0):[PMID:34264084][10.1021/acs.jnatprod.1c00386]
