ID: ALA4439156
Max Phase: Preclinical
Molecular Formula: C36H44O20
Molecular Weight: 796.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C36H44O20/c37-13-20-25(41)28(44)31(47)36(54-20)56-33-27(43)22(53-34(49)32(33)48)15-51-24(40)12-6-17-3-9-19(10-4-17)52-35-30(46)29(45)26(42)21(55-35)14-50-23(39)11-5-16-1-7-18(38)8-2-16/h1-12,20-22,25-38,41-49H,13-15H2/b11-5+,12-6+/t20-,21-,22-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34?,35-,36+/m1/s1
Standard InChI Key: DIUWOSRCXNDARU-CITVABONSA-N
Molecule Features
| 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 |
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: 796.73 | Molecular Weight (Monoisotopic): 796.2426 | AlogP: -3.98 | #Rotatable Bonds: 13 |
| Polar Surface Area: 321.28 | Molecular Species: NEUTRAL | HBA: 20 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.39 | CX Basic pKa: | CX LogP: -1.51 | CX LogD: -1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 56 | QED Weighted: 0.07 | Np Likeness Score: 1.29 |
References
| 1. Shao SY, Yang YN, Feng ZM, Jiang JS, Zhang PC.. (2019) Anti-inflammatory phenylpropanoid glycosides from the fruits of Forsythia suspensa., 29 (19): [PMID:31473042] [10.1016/j.bmcl.2019.126635] |
Source
Source(1):