| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2397729
Max Phase: Preclinical
Molecular Formula: C26H24O10
Molecular Weight: 496.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(OC)c1)O3)[C@@H](O)C2=O
Standard InChI: InChI=1S/C26H24O10/c1-32-14-9-16(29)22-20(10-14)36-26(24(31)23(22)30)13-4-6-17-19(8-13)34-21(11-27)25(35-17)12-3-5-15(28)18(7-12)33-2/h3-10,21,24-29,31H,11H2,1-2H3/t21-,24-,25-,26+/m0/s1
Standard InChI Key: MYYFXVDERGWZEA-CPPMQADQSA-N
Associated Targets(Human)
Cytochrome P450 3A4/3A5 100 Activities
Cytochrome P450 2C9 32119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Hepatitis C virus 23859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 496.47 | Molecular Weight (Monoisotopic): 496.1369 | AlogP: 2.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 144.14 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.55 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.42 | Np Likeness Score: 1.76 |
References
| 1. Althagafy HS, Graf TN, Sy-Cordero AA, Gufford BT, Paine MF, Wagoner J, Polyak SJ, Croatt MP, Oberlies NH.. (2013) Semisynthesis, cytotoxicity, antiviral activity, and drug interaction liability of 7-O-methylated analogues of flavonolignans from milk thistle., 21 (13): [PMID:23673225] [10.1016/j.bmc.2013.04.017] |
Source
Source(1):