| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CHLOROJANERIN
ID: ALA487396
Max Phase: Preclinical
Molecular Formula: C20H25ClO6
Molecular Weight: 396.87
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Chlorojanerin
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(CO)C(=O)O[C@H]1CC(=C)C2C[C@H](O)[C@](O)(CCl)C2[C@H]2OC(=C)C(=C)[C@H]12
Standard InChI: InChI=1S/C20H25ClO6/c1-9-5-14(27-19(24)10(2)7-22)16-11(3)12(4)26-18(16)17-13(9)6-15(23)20(17,25)8-21/h13-18,22-23,25H,1-8H2/t13?,14-,15-,16+,17?,18-,20+/m0/s1
Standard InChI Key: PLRNJPRHWFZGAM-NDBHTADSSA-N
Associated Targets(Human)
KB 17409 Activities
SK-MEL-2 46422 Activities
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Associated Targets(non-human)
Trogoderma granarium 29 Activities
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Tribolium confusum 93 Activities
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Sitophilus granarius 35 Activities
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Molecule Features
| Natural Product: No | 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 396.87 | Molecular Weight (Monoisotopic): 396.1340 | AlogP: 1.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.79 | CX Basic pKa: | CX LogP: 0.52 | CX LogD: 0.52 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.29 | Np Likeness Score: 3.47 |
References
| 1. Bruno M, Rosselli S, Maggio A, Raccuglia RA, Bastow KF, Lee KH.. (2005) Cytotoxic activity of some natural and synthetic guaianolides., 68 (7): [PMID:16038545] [10.1021/np0500575] |
| 2. Cis J, Nowak G, Kisiel W. (2006) Antifeedant properties and chemotaxonomic implications of sesquiterpene lactones and syringin from Rhaponticum pulchrum, 34 (12): [10.1016/j.bse.2006.05.019] |
Source
Source(1):