ID: ALA4212131
Chembl Id: CHEMBL4212131
PubChem CID: 57518717
Max Phase: Preclinical
Molecular Formula: C28H22O6
Molecular Weight: 454.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(C2c3c(O)cc(O)cc3C3C(c4ccc(O)cc4)c4c(O)cc(O)cc4C23)cc1
Standard InChI: InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H
Standard InChI Key: YNVJOQCPHWKWSO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 454.48 | Molecular Weight (Monoisotopic): 454.1416 | AlogP: 5.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 121.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.07 | CX Basic pKa: ┄ | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: 0.87 |
| 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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