ID: ALA4209546
Chembl Id: CHEMBL4209546
Cas Number: 204076-78-8
PubChem CID: 637098
Max Phase: Preclinical
Molecular Formula: C28H22O6
Molecular Weight: 454.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc([C@@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3[C@H]2c2cc(O)cc(O)c2)cc1
Standard InChI: InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m1/s1
Standard InChI Key: LILPTCHQLRKZNG-CKKRXTSSSA-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: 454.48 | Molecular Weight (Monoisotopic): 454.1416 | AlogP: 5.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.50 | CX Basic pKa: ┄ | CX LogP: 5.96 | CX LogD: 5.93 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: 1.07 |
| 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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