ID: ALA2268550
Chembl Id: CHEMBL2268550
Cas Number: 79-92-5
PubChem CID: 6616
Product Number: W11479
Max Phase: Preclinical
Molecular Formula: C10H16
Molecular Weight: 136.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1C2CCC(C2)C1(C)C
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
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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 |
| 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] |
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