ID: ALA3609100
Max Phase: Preclinical
Molecular Formula: C23H24O13
Molecular Weight: 508.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
Standard InChI: InChI=1S/C23H24O13/c1-32-11-5-8(3-4-9(11)25)20-22(36-23-19(31)18(30)15(27)13(7-24)35-23)17(29)14-12(34-20)6-10(26)21(33-2)16(14)28/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/t13-,15-,18+,19-,23+/m1/s1
Standard InChI Key: MPUCOEGUJZQKTC-XCSGUALTSA-N
Molecule Features
| Natural Product: Yes | 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: 508.43 | Molecular Weight (Monoisotopic): 508.1217 | AlogP: -0.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 208.74 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.90 | CX Basic pKa: | CX LogP: -0.16 | CX LogD: -0.80 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: 2.03 |
References
| 1. Gođevac D, Stanković J, Novaković M, Anđelković B, Dajić-Stevanović Z, Petrović M, Stanković M.. (2015) Phenolic Compounds from Atriplex littoralis and Their Radiation-Mitigating Activity., 78 (9): [PMID:26290401] [10.1021/acs.jnatprod.5b00273] |
Source
Source(1):