| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA367448
Max Phase: Preclinical
Molecular Formula: C20H24O5
Molecular Weight: 344.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C[C@H]2COC[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O
Standard InChI: InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
Standard InChI Key: ROGUIJKVZZROIQ-HOTGVXAUSA-N
Associated Targets(Human)
Testis-specific androgen-binding protein 320 Activities
Associated Targets(non-human)
Human immunodeficiency virus type 1 integrase 9041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 344.41 | Molecular Weight (Monoisotopic): 344.1624 | AlogP: 3.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: 0.78 |
References
| 1. Eich E, Pertz H, Kaloga M, Schulz J, Fesen MR, Mazumder A, Pommier Y.. (1996) (-)-Arctigenin as a lead structure for inhibitors of human immunodeficiency virus type-1 integrase., 39 (1): [PMID:8568830] [10.1021/jm950387u] |
| 2. Yamauchi S, Hayashi Y, Nakashima Y, Kirikihira T, Yamada K, Masuda T.. (2005) Effect of benzylic oxygen on the antioxidant activity of phenolic lignans., 68 (10): [PMID:16252908] [10.1021/np050089s] |
| 3. Schöttner M, Spiteller G, Gansser D.. (1998) Lignans interfering with 5 alpha-dihydrotestosterone binding to human sex hormone-binding globulin., 61 (1): [PMID:9461660] [10.1021/np9701743] |
Source
Source(1):