Standard InChI: InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3
Standard InChI Key: CRPUJAZIXJMDBK-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
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Calcium release-activated calcium channel protein 1 150 Activities
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Vanilloid receptor 8273 Activities
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Associated Targets(non-human)
Leptinotarsa decemlineata 1161 Activities
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Spodoptera littoralis 798 Activities
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Theba pisana 23 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
Drug Indications
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Properties
Molecular Weight: 136.24
Molecular Weight (Monoisotopic): 136.1252
AlogP: 3.00
#Rotatable Bonds: 0
Polar Surface Area: 0.00
Molecular Species:
HBA: 0
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 0
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 2.86
CX LogD: 2.86
Aromatic Rings: 0
Heavy Atoms: 10
QED Weighted: 0.45
Np Likeness Score: 2.64
References
1.Kordali S, Kesdek M, Çakir A.. (2007) Toxicity of monoterpenes against larvae and adults of Colorado potato beetle, Leptinotarsa decemlineata Say (Coleoptera: Chrysomelidae), 26 (3):[10.1016/j.indcrop.2007.03.009]
2.Abdelgaleil SAM. (2010) Molluscicidal and insecticidal potential of monoterpenes on the white garden snail, Theba pisana (Muller) and the cotton leafworm, Spodoptera littoralis (Boisduval), 45 (3):[10.1303/aez.2010.425]
3.Das A, Kasoju N, Bora U, Rangan L. (2013) Chemico-biological investigation of rhizome essential oil of Zingiber morannative to Northeast India, 22 (9):[10.1007/s00044-012-0432-0]
4.PubChem BioAssay data set,
5.PubChem BioAssay data set,
6.Nam JH, Nam DY, Lee DU.. (2016) Valencene from the Rhizomes of Cyperus rotundus Inhibits Skin Photoaging-Related Ion Channels and UV-Induced Melanogenesis in B16F10 Melanoma Cells., 79 (4):[PMID:26967731][10.1021/acs.jnatprod.5b01127]
