ID: ALA4204278
Chembl Id: CHEMBL4204278
PubChem CID: 92469864
Max Phase: Preclinical
Molecular Formula: C15H12O5
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1O[C@@H](c2ccc(O)cc2)Cc2cc(O)cc(O)c21
Standard InChI: InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2/t13-/m1/s1
Standard InChI Key: WMAITHDYVBQITD-CYBMUJFWSA-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: 272.26 | Molecular Weight (Monoisotopic): 272.0685 | AlogP: 2.26 | #Rotatable Bonds: 1 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.46 | CX Basic pKa: ┄ | CX LogP: 3.34 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: 1.71 |
| 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] |
Source(1):
