ID: ALA4578670
Max Phase: Preclinical
Molecular Formula: C30H34O16
Molecular Weight: 650.59
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]3O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C30H34O16/c31-16-6-1-14(2-7-16)4-9-21(33)43-13-20-24(36)26(38)28(40)30(46-20)45-18-8-3-15(11-17(18)32)5-10-22(34)42-12-19-23(35)25(37)27(39)29(41)44-19/h1-11,19-20,23-32,35-41H,12-13H2/b9-4+,10-5+/t19-,20-,23-,24-,25+,26+,27-,28-,29?,30-/m1/s1
Standard InChI Key: QMIVFEYYSNRDBX-GVAWROTFSA-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: 650.59 | Molecular Weight (Monoisotopic): 650.1847 | AlogP: -2.10 | #Rotatable Bonds: 10 |
| Polar Surface Area: 262.36 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.21 | CX Basic pKa: | CX LogP: -0.04 | CX LogD: -0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.10 | Np Likeness Score: 1.34 |
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):