ID: ALA4469051
Max Phase: Preclinical
Molecular Formula: C36H44O21
Molecular Weight: 812.73
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]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C36H44O21/c37-12-21-28(45)33(50)36(15-38,56-21)57-35-32(49)30(47)27(44)23(55-35)14-52-25(42)10-5-17-3-8-20(19(40)11-17)53-34-31(48)29(46)26(43)22(54-34)13-51-24(41)9-4-16-1-6-18(39)7-2-16/h1-11,21-23,26-35,37-40,43-50H,12-15H2/b9-4+,10-5+/t21-,22-,23-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36+/m1/s1
Standard InChI Key: UBOPXJYBJWAIMO-RKNNKXOWSA-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: 812.73 | Molecular Weight (Monoisotopic): 812.2375 | AlogP: -4.28 | #Rotatable Bonds: 14 |
| Polar Surface Area: 341.51 | Molecular Species: NEUTRAL | HBA: 21 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.21 | CX Basic pKa: | CX LogP: -1.64 | CX LogD: -1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 57 | QED Weighted: 0.06 | Np Likeness Score: 1.33 |
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):