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ID: ALA2332629
Max Phase: Preclinical
Molecular Formula: C22H20O4
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-O-Benzoyldiorcinol
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(C)cc(Oc2cc(C)cc(OC(=O)c3ccccc3)c2)c1
Standard InChI: InChI=1S/C22H20O4/c1-15-9-18(24-3)13-19(10-15)25-20-11-16(2)12-21(14-20)26-22(23)17-7-5-4-6-8-17/h4-14H,1-3H3
Standard InChI Key: ASBWLOLXASWFLH-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: 348.40 | Molecular Weight (Monoisotopic): 348.1362 | AlogP: 5.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 6.00 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -0.27 |
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):