| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1808143
Max Phase: Preclinical
Molecular Formula: C25H21NaO12S
Molecular Weight: 546.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2Oc3cc([C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O)ccc3OC2COS(=O)(=O)[O-])ccc1O.[Na+]
Standard InChI: InChI=1S/C25H22O12S.Na/c1-33-18-9-12(5-7-14(18)26)24-20(11-34-38(30,31)32)35-16-8-6-13(10-19(16)37-24)25-23(29)22(28)21-15(27)3-2-4-17(21)36-25;/h2-10,20,23-27,29H,11H2,1H3,(H,30,31,32);/q;+1/p-1/t20?,23-,24?,25+;/m0./s1
Standard InChI Key: RNFKROCABAYGSC-FJYCOMFXSA-M
Associated Targets(non-human)
Rat1 211 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 546.51 | Molecular Weight (Monoisotopic): 546.0832 | AlogP: 2.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 178.28 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -2.19 | CX Basic pKa: | CX LogP: 1.01 | CX LogD: 0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: 1.66 |
References
| 1. Zarrelli A, Sgambato A, Petito V, De Napoli L, Previtera L, Di Fabio G.. (2011) New C-23 modified of silybin and 2,3-dehydrosilybin: synthesis and preliminary evaluation of antioxidant properties., 21 (15): [PMID:21737270] [10.1016/j.bmcl.2011.06.049] |
Source
Source(1):