| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3526805
Max Phase: Preclinical
Molecular Formula: C23H20O12
Molecular Weight: 488.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c2c(cc3occ(-c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c13)OCO2
Standard InChI: InChI=1S/C23H20O12/c1-30-20-14-12(6-13-19(20)33-8-32-13)31-7-11(15(14)24)9-2-4-10(5-3-9)34-23-18(27)16(25)17(26)21(35-23)22(28)29/h2-7,16-18,21,23,25-27H,8H2,1H3,(H,28,29)/t16-,17-,18+,21-,23+/m0/s1
Standard InChI Key: FESPZFPAJCTMLG-USFRMQJTSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 1-10 257 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: 488.40 | Molecular Weight (Monoisotopic): 488.0955 | AlogP: 0.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 174.35 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.19 | CX Basic pKa: | CX LogP: 0.55 | CX LogD: -2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: 1.62 |
References
| 1. Maul R, Siegl D, Kulling SE.. (2011) Glucuronidation of the red clover isoflavone irilone by liver microsomes from different species and human UDP-glucuronosyltransferases., 39 (4): [PMID:21177485] [10.1124/dmd.110.033076] |
Source
Source(1):