ID: ALA4217447
Chembl Id: CHEMBL4217447
PubChem CID: 145972871
Max Phase: Preclinical
Molecular Formula: C28H28O12
Molecular Weight: 556.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
Standard InChI: InChI=1S/C28H28O12/c1-37-18-6-4-14(5-7-18)2-3-15-8-17(29)12-19(9-15)39-28-26(35)25(34)24(33)22(40-28)13-38-27(36)16-10-20(30)23(32)21(31)11-16/h2-12,22,24-26,28-35H,13H2,1H3/b3-2+/t22-,24-,25+,26-,28-/m1/s1
Standard InChI Key: VTXJATDPBOWPFG-XJVIDBJFSA-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: 556.52 | Molecular Weight (Monoisotopic): 556.1581 | AlogP: 1.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 195.60 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.03 | CX Basic pKa: ┄ | CX LogP: 2.86 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.12 | Np Likeness Score: 1.31 |
| 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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