ID: ALA1829395
Chembl Id: CHEMBL1829395
Cas Number: 27696-41-9
PubChem CID: 5281648
Max Phase: Preclinical
Molecular Formula: C15H10O7
Molecular Weight: 302.24
Molecule Type: Small molecule
Associated Items:
Synonyms: Hypolaetin | Hypolaetin|8-Hydroxyluteolin|27696-41-9|Isoorientingic|2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one|P9TM8PY56J|CHEBI:5837|3',4',5,7,8-Pentahydroxyflavone|Flavone, 3',4',5,7,8-pentahydroxy-|UNII-P9TM8PY56J|SCHEMBL7743466|CHEMBL1829395|DTXSID70415167|LMPK12111397|Q15411029|2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one
Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
Standard InChI: InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H
Standard InChI Key: ASOIXDIITRKTOX-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: 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: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.79 | CX Basic pKa: ┄ | CX LogP: 2.10 | CX LogD: 1.37 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.34 | Np Likeness Score: 1.63 |
| 1. Qin N, Li CB, Jin MN, Shi LH, Duan HQ, Niu WY.. (2011) Synthesis and biological activity of novel tiliroside derivants., 46 (10): [PMID:21856048] [10.1016/j.ejmech.2011.07.059] |
| 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):
