Synonyms(1): Eugenyl Acetate Synonyms from Alternative Forms(1):
Canonical SMILES: C=CCc1ccc(OC(C)=O)c(OC)c1
Standard InChI: InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
Standard InChI Key: SCCDQYPEOIRVGX-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-1 9233 Activities
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Associated Targets(non-human)
RBL-2H3 1162 Activities
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Dermatophagoides pteronyssinus 58 Activities
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Dermatophagoides farinae 123 Activities
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Leishmania infantum 5912 Activities
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RAW264.7 28094 Activities
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Peritoneal macrophage 1554 Activities
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Leishmania donovani 89745 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: 206.24
Molecular Weight (Monoisotopic): 206.0943
AlogP: 2.35
#Rotatable Bonds: 4
Polar Surface Area: 35.53
Molecular Species: NEUTRAL
HBA: 3
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 2.52
CX LogD: 2.52
Aromatic Rings: 1
Heavy Atoms: 15
QED Weighted: 0.43
Np Likeness Score: 0.63
References
1.Matsuda H, Morikawa T, Managi H, Yoshikawa M.. (2003) Antiallergic principles from Alpinia galanga: structural requirements of phenylpropanoids for inhibition of degranulation and release of TNF-alpha and IL-4 in RBL-2H3 cells., 13 (19):[PMID:12951092][10.1016/s0960-894x(03)00710-8]
2.Larsson J, Gottfries J, Bohlin L, Backlund A.. (2005) Expanding the ChemGPS chemical space with natural products., 68 (7):[PMID:16038536][10.1021/np049655u]
3.Kim EH, Kim HK, Ahn YJ.. (2003) Acaricidal activity of clove bud oil compounds against Dermatophagoides farinae and Dermatophagoides pteronyssinus (Acari: Pyroglyphidae)., 51 (4):[PMID:12568544][10.1021/jf0208278]
4.de Morais SM, Vila-Nova NS, Bevilaqua CM, Rondon FC, Lobo CH, de Alencar Araripe Noronha Moura A, Sales AD, Rodrigues AP, de Figuereido JR, Campello CC, Wilson ME, de Andrade HF.. (2014) Thymol and eugenol derivatives as potential antileishmanial agents., 22 (21):[PMID:25281268][10.1016/j.bmc.2014.08.020]
5.Charan Raja MR, Velappan AB, Chellappan D, Debnath J, Kar Mahapatra S.. (2017) Eugenol derived immunomodulatory molecules against visceral leishmaniasis., 139 [PMID:28826085][10.1016/j.ejmech.2017.08.030]
