ID: ALA5286606
Max Phase: Preclinical
Molecular Formula: C56H42O12
Molecular Weight: 906.94
Associated Items:
Canonical SMILES: Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@H]4[C@@H](c5ccc(O)cc5)c5c(O)cc(O)cc5[C@H]5c6c(cc(O)cc6[C@H]24)O[C@@H]5c2ccc(O)cc2)O[C@H]3c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-50-40(20-36(64)24-44(50)68-55(53)27-5-13-31(59)14-6-27)52-46(26-3-11-30(58)12-4-26)48-38(18-34(62)22-42(48)66)54-49-39(51(45)52)19-35(63)23-43(49)67-56(54)28-7-15-32(60)16-8-28/h1-24,45-46,51-66H/t45-,46-,51-,52+,53-,54+,55+,56-/m0/s1
Standard InChI Key: KXQWNDQYZPWZPI-YITMPREYSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 906.94 | Molecular Weight (Monoisotopic): 906.2676 | AlogP: 10.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 220.76 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 10 |
| #RO5 Violations: 4 | HBA (Lipinski): 12 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 8.69 | CX Basic pKa: ┄ | CX LogP: 10.43 | CX LogD: 10.41 |
| Aromatic Rings: 8 | Heavy Atoms: 68 | QED Weighted: 0.08 | Np Likeness Score: 0.80 |
| 1. Mattio LM, Catinella G, Pinto A, Dallavalle S.. (2020) Natural and nature-inspired stilbenoids as antiviral agents., 202 [PMID:32652408] [10.1016/j.ejmech.2020.112541] |
Source(1):