Standard InChI: InChI=1S/C15H18O3/c1-8-7-17-11-6-9-4-3-5-10-14(16)18-13(12(8)11)15(9,10)2/h7,9-10,13H,3-6H2,1-2H3/t9-,10-,13+,15+/m1/s1
Standard InChI Key: KTALFCIOJDCGJF-NRWDQBFYSA-N
Associated Targets(non-human)
Cucumis sativus 803 Activities
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Coptotermes formosanus 677 Activities
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Allium cepa 293 Activities
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Lemna aequinoctialis 120 Activities
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Lactuca sativa 1092 Activities
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Agrostis stolonifera 91 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: 246.31
Molecular Weight (Monoisotopic): 246.1256
AlogP: 3.16
#Rotatable Bonds: 0
Polar Surface Area: 39.44
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: 2.96
CX LogD: 2.96
Aromatic Rings: 1
Heavy Atoms: 18
QED Weighted: 0.66
Np Likeness Score: 2.81
References
1.Cantrell CL, Duke SO, Fronczek FR, Osbrink WL, Mamonov LK, Vassilyev JI, Wedge DE, Dayan FE.. (2007) Phytotoxic Eremophilanes from Ligularia macrophylla., 55 (26):[PMID:18044832][10.1021/jf072548w]
