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ID: ALA2332628
Max Phase: Preclinical
Molecular Formula: C17H20O3
Molecular Weight: 272.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-O-Propyldiorcinol
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCOc1cc(C)cc(Oc2cc(C)cc(O)c2)c1
Standard InChI: InChI=1S/C17H20O3/c1-4-5-19-15-7-13(3)9-17(11-15)20-16-8-12(2)6-14(18)10-16/h6-11,18H,4-5H2,1-3H3
Standard InChI Key: DWHQJDOAZAHZBC-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: 272.34 | Molecular Weight (Monoisotopic): 272.1412 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.91 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: 0.04 |
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):