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ID: ALA497708
Max Phase: Preclinical
Molecular Formula: C18H20O6
Molecular Weight: 332.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(O)c3c(c(OC)c2c1)O[C@@H](C)[C@H](C)C3=O
Standard InChI: InChI=1S/C18H20O6/c1-8-9(2)24-18-14(15(8)19)16(20)13-11(17(18)23-5)6-10(21-3)7-12(13)22-4/h6-9,20H,1-5H3/t8-,9-/m0/s1
Standard InChI Key: KRQMXQZQIPIILU-IUCAKERBSA-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: 332.35 | Molecular Weight (Monoisotopic): 332.1260 | AlogP: 3.17 | #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: 8.64 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.93 | Np Likeness Score: 1.85 |
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):