ID: ALA455504
Max Phase: Preclinical
Molecular Formula: C15H10O7
Molecular Weight: 302.24
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 6-Hydroxykaempferol
Synonyms from Alternative Forms(1):
Canonical SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
Standard InChI: InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)15-14(21)13(20)10-9(22-15)5-8(17)11(18)12(10)19/h1-5,16-19,21H
Standard InChI Key: LFPHMXIOQBBTSS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 302.24 | Molecular Weight (Monoisotopic): 302.0427 | AlogP: 1.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 131.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.56 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: 1.56 |
| 1. Zapata-Torres G, Opazo F, Salgado C, Muñoz JP, Krautwurst H, Mascayano C, Sepúlveda-Boza S, Maccioni RB, Cassels BK.. (2004) Effects of natural flavones and flavonols on the kinase activity of Cdk5., 67 (3): [PMID:15043421] [10.1021/np034011s] |
| 2. Phosrithong N, Samee W, Ungwitayatorn J. (2012) 3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors, 21 (5): [10.1007/s00044-011-9570-z] |
Source(1):
