| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3739556
Max Phase: Preclinical
Molecular Formula: C25H22O10
Molecular Weight: 482.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)c(O)cc5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
Standard InChI: InChI=1S/C25H22O10/c1-32-19-6-11(2-4-14(19)27)24-21(10-26)33-17-5-3-12(7-20(17)35-24)25-23(31)22(30)13-8-15(28)16(29)9-18(13)34-25/h2-9,21,23-29,31H,10H2,1H3/t21-,23+,24-,25-/m1/s1
Standard InChI Key: PEMNNSUBNJRXIZ-RVFVQDDPSA-N
Associated Targets(Human)
Aldo-keto reductase family 1 member B10 300 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 482.44 | Molecular Weight (Monoisotopic): 482.1213 | AlogP: 2.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 155.14 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.79 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: 1.81 |
References
| 1. Zemanova L, Hofman J, Novotna E, Musilek K, Lundova T, Havrankova J, Hostalkova A, Chlebek J, Cahlikova L, Wsol V.. (2015) Flavones Inhibit the Activity of AKR1B10, a Promising Therapeutic Target for Cancer Treatment., 78 (11): [PMID:26529431] [10.1021/acs.jnatprod.5b00616] |
Source
Source(1):