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ID: ALA497901
Max Phase: Preclinical
Molecular Formula: C17H18O6
Molecular Weight: 318.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(O)c3c(c(OC)c2c1)O[C@@H](C)CC3=O
Standard InChI: InChI=1S/C17H18O6/c1-8-5-11(18)14-15(19)13-10(16(22-4)17(14)23-8)6-9(20-2)7-12(13)21-3/h6-8,19H,5H2,1-4H3/t8-/m0/s1
Standard InChI Key: DWGSEYZQYRDTJV-QMMMGPOBSA-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: 318.33 | Molecular Weight (Monoisotopic): 318.1103 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.65 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: 1.66 |
References
| 1. Macías M, Ulloa M, Gamboa A, Mata R.. (2000) Phytotoxic compounds from the new coprophilous fungus guanomyces polythrix., 63 (6): [PMID:10869195] [10.1021/np990534h] |
Source
Source(1):