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ID: ALA2332625
Max Phase: Preclinical
Molecular Formula: C18H18O5
Molecular Weight: 314.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3,3'-O-Diacetyldiorcinol
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)Oc1cc(C)cc(Oc2cc(C)cc(OC(C)=O)c2)c1
Standard InChI: InChI=1S/C18H18O5/c1-11-5-15(21-13(3)19)9-17(7-11)23-18-8-12(2)6-16(10-18)22-14(4)20/h5-10H,1-4H3
Standard InChI Key: UQYGWQLTHGILND-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudomonas putida 467 Activities
Vibrio parahaemolyticus 473 Activities
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Vibrio anguillarum 183 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 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: 314.34 | Molecular Weight (Monoisotopic): 314.1154 | AlogP: 3.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 0.02 |
References
| 1. Chen M, Shao CL, Fu XM, Xu RF, Zheng JJ, Zhao DL, She ZG, Wang CY.. (2013) Bioactive indole alkaloids and phenyl ether derivatives from a marine-derived Aspergillus sp. Fungus., 76 (4): [PMID:23527875] [10.1021/np300707x] |
Source
Source(1):