ID: ALA333230
Chembl Id: CHEMBL333230
PubChem CID: 10879760
Max Phase: Preclinical
Molecular Formula: C15H14O4
Molecular Weight: 258.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C\c2cc(O)cc(O)c2)cc1O
Standard InChI: InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2-
Standard InChI Key: PHMHDRYYFAYWEG-IHWYPQMZSA-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: 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 258.27 | Molecular Weight (Monoisotopic): 258.0892 | AlogP: 2.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.08 | CX Basic pKa: ┄ | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: 0.88 |
| 1. Roberti M, Pizzirani D, Simoni D, Rondanin R, Baruchello R, Bonora C, Buscemi F, Grimaudo S, Tolomeo M.. (2003) Synthesis and biological evaluation of resveratrol and analogues as apoptosis-inducing agents., 46 (16): [PMID:12877593] [10.1021/jm030785u] |
| 2. Park S, Kim YN, Kwak HJ, Jeong EJ, Kim SH.. (2018) Estrogenic activity of constituents from the rhizomes of Rheum undulatum Linné., 28 (4): [PMID:29402747] [10.1016/j.bmcl.2018.01.063] |
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