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ID: ALA2397734
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](C1=C[C@H]3C(=O)[C@]4(O)OC[C@H]([C@H]3c3ccc(O)c(OC)c3)[C@H]14)[C@@H](O)C2=O
Standard InChI: InChI=1S/C26H24O10/c1-33-11-6-16(28)20-18(7-11)36-24(23(30)22(20)29)13-8-12-19(10-3-4-15(27)17(5-10)34-2)14-9-35-26(32,21(13)14)25(12)31/h3-8,12,14,19,21,23-24,27-28,30,32H,9H2,1-2H3/t12-,14-,19+,21+,23+,24-,26-/m1/s1
Standard InChI Key: CPROVKVXXYUEPF-NGHQTUGVSA-N
Associated Targets(Human)
Cytochrome P450 3A4/3A5 100 Activities
Cytochrome P450 2C9 32119 Activities
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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: 1.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 151.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: 2.29 |
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):