ID: ALA5286560
Chembl Id: CHEMBL5286560
Max Phase: Preclinical
Molecular Formula: C17H16O5
Molecular Weight: 300.31
Associated Items:
Canonical SMILES: COc1cc2c(ccc3cc(OC)c(O)c(OC)c32)cc1O
Standard InChI: InChI=1S/C17H16O5/c1-20-13-8-11-9(6-12(13)18)4-5-10-7-14(21-2)16(19)17(22-3)15(10)11/h4-8,18-19H,1-3H3
Standard InChI Key: UXEZMBCBKXCZBP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 300.31 | Molecular Weight (Monoisotopic): 300.0998 | AlogP: 3.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.02 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: 1.26 |
| 1. Tóth B, Hohmann J, Vasas A.. (2018) Phenanthrenes: A Promising Group of Plant Secondary Metabolites., 81 (3.0): [PMID:29280630] [10.1021/acs.jnatprod.7b00619] |
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