ID: ALA4215215
Chembl Id: CHEMBL4215215
PubChem CID: 145973014
Max Phase: Preclinical
Molecular Formula: C19H20O8
Molecular Weight: 376.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cc(/C=C/c2ccc(O)c(O)c2)cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1
Standard InChI: InChI=1S/C19H20O8/c20-12-5-11(2-1-10-3-4-14(21)15(22)7-10)6-13(8-12)27-19-18(25)17(24)16(23)9-26-19/h1-8,16-25H,9H2/b2-1+/t16-,17+,18-,19+/m1/s1
Standard InChI Key: DTWPNPHOFLOPRE-PRWVUHPISA-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: 376.36 | Molecular Weight (Monoisotopic): 376.1158 | AlogP: 0.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 139.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.49 | CX Basic pKa: ┄ | CX LogP: 1.46 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: 1.73 |
| 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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