ID: ALA4464292
Chembl Id: CHEMBL4464292
PubChem CID: 155530348
Max Phase: Preclinical
Molecular Formula: C42H46O12
Molecular Weight: 742.82
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(Oc3cc(C[C@H]4C(=O)OC[C@@H]4Cc4ccc(OC)c(OC)c4)cc(OC)c3O)c(OC)c2)cc1OC
Standard InChI: InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)48-3)13-28-22-52-41(44)30(28)15-26-9-12-34(37(19-26)50-5)54-39-21-27(20-38(51-6)40(39)43)16-31-29(23-53-42(31)45)14-25-8-11-33(47-2)36(18-25)49-4/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3/t28-,29-,30+,31+/m0/s1
Standard InChI Key: XOLNWRRGOUKZMJ-SYQUUIDJSA-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: Yes | 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: 742.82 | Molecular Weight (Monoisotopic): 742.2989 | AlogP: 6.38 | #Rotatable Bonds: 16 |
| Polar Surface Area: 137.44 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.00 | CX Basic pKa: ┄ | CX LogP: 6.71 | CX LogD: 6.70 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.13 | Np Likeness Score: 0.72 |
| 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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