ID: ALA4206424
Chembl Id: CHEMBL4206424
PubChem CID: 101535997
Max Phase: Preclinical
Molecular Formula: C21H24O9
Molecular Weight: 420.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
Standard InChI: InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2-/t17-,18-,19+,20-,21-/m1/s1
Standard InChI Key: GKAJCVFOJGXVIA-JGOUSXGWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 420.41 | Molecular Weight (Monoisotopic): 420.1420 | AlogP: 0.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 149.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.21 | CX Basic pKa: ┄ | CX LogP: 0.98 | CX LogD: 0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: 1.76 |
| 1. 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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