ID: ALA4213390
Chembl Id: CHEMBL4213390
PubChem CID: 5279244
Max Phase: Preclinical
Molecular Formula: C28H22O7
Molecular Weight: 470.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(O)c2)O3)cc1
Standard InChI: InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+/t27-,28+/m1/s1
Standard InChI Key: VJVQHVVOEFJLIO-YVYUXZJTSA-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: 470.48 | Molecular Weight (Monoisotopic): 470.1366 | AlogP: 5.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 130.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.47 | CX Basic pKa: ┄ | CX LogP: 5.66 | CX LogD: 5.62 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: 1.49 |
| 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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