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ID: ALA463444
Max Phase: Preclinical
Molecular Formula: C15H16O5
Molecular Weight: 276.29
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (+)-Cis-Methylkellactone
Synonyms from Alternative Forms(1):
Canonical SMILES: CO[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O
Standard InChI: InChI=1S/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14-/m1/s1
Standard InChI Key: MDDPVXHWOABQJQ-ZIAGYGMSSA-N
Associated Targets(non-human)
Amaranthus hypochondriacus 68 Activities
Echinochloa crus-galli 3685 Activities
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Calmodulin 71 Activities
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Calmodulin 30 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
| 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: 276.29 | Molecular Weight (Monoisotopic): 276.0998 | AlogP: 2.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 68.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: | CX LogP: 1.46 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: 2.31 |
References
| 1. Valencia-Islas N, Abbas H, Bye R, Toscano R, Mata R.. (2002) Phytotoxic compounds from Prionosciadium watsoni., 65 (6): [PMID:12088423] [10.1021/np010448t] |
Source
Source(1):