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ID: ALA2270295
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@H]3CO)[C@@H]12
Standard InChI: InChI=1S/C15H20O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h10-14,16H,1-7H2/t10-,11-,12-,13-,14-/m0/s1
Standard InChI Key: JACOXIUOTHSYLC-PEDHHIEDSA-N
Associated Targets(non-human)
Allium cepa 293 Activities
Solanum lycopersicum 493 Activities
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Lepidium sativum 398 Activities
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Triticum aestivum 1582 Activities
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Lactuca sativa 1092 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: 248.32 | Molecular Weight (Monoisotopic): 248.1412 | AlogP: 2.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.57 | Np Likeness Score: 3.03 |
References
| 1. Macías FA, Galindo JC, Castellano D, Velasco RF.. (2000) Sesquiterpene lactones with potential use as natural herbicide models. 2. guaianolides., 48 (11): [PMID:11087474] [10.1021/jf0005364] |
Source
Source(1):