| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3527504
Max Phase: Preclinical
Molecular Formula: C22H18O12
Molecular Weight: 474.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3coc4cc5c(c(O)c4c3=O)OCO5)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H18O12/c23-14-10(6-30-11-5-12-19(32-7-31-12)15(24)13(11)14)8-1-3-9(4-2-8)33-22-18(27)16(25)17(26)20(34-22)21(28)29/h1-6,16-18,20,22,24-27H,7H2,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1
Standard InChI Key: LLPADQARYIBKIE-QSUZLTIMSA-N
Associated Targets(Human)
UDP-glucuronosyltransferase 1-1 448 Activities
UDP-glucuronosyltransferase 1-7 106 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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UDP-glucuronosyltransferase 1-8 233 Activities
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UDP-glucuronosyltransferase 1-10 257 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 474.37 | Molecular Weight (Monoisotopic): 474.0798 | AlogP: 0.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 185.35 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.19 | CX Basic pKa: | CX LogP: 1.06 | CX LogD: -2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: 1.70 |
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):