ID: ALA4467052
Chembl Id: CHEMBL4467052
PubChem CID: 155531872
Max Phase: Preclinical
Molecular Formula: C41H44O12
Molecular Weight: 728.79
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c(-c3cc(C[C@H]4C(=O)OC[C@@H]4Cc4ccc(OC)c(OC)c4)cc(OC)c3O)c2)ccc1O
Standard InChI: InChI=1S/C41H44O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(46)29(27)13-25-15-31(39(44)37(19-25)51-5)30-14-24(18-36(50-4)38(30)43)12-28-26(20-52-40(28)45)10-22-6-8-32(42)34(16-22)48-2/h6-9,14-19,26-29,42-44H,10-13,20-21H2,1-5H3/t26-,27-,28+,29+/m0/s1
Standard InChI Key: VSXAISWFAPYLSD-QUAHOIDUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 728.79 | Molecular Weight (Monoisotopic): 728.2833 | AlogP: 5.66 | #Rotatable Bonds: 14 |
| Polar Surface Area: 159.44 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.10 | CX Basic pKa: ┄ | CX LogP: 6.40 | CX LogD: 6.39 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.14 | Np Likeness Score: 0.86 |
| 1. Huh J, Song JH, Kim SR, Cho HM, Ko HJ, Yang H, Sung SH.. (2019) Lignan Dimers from Forsythia viridissima Roots and Their Antiviral Effects., 82 (2): [PMID:30676026] [10.1021/acs.jnatprod.8b00590] |
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