LUTEIN DIPHOSPHATE SODIUM SALT
ID: ALA197402
Max Phase: Preclinical
Molecular Formula: C40H54Na4O8P2
Molecular Weight: 728.84
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Lutein Diphosphate Sodium Salt
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1=CC(OP(=O)([O-])[O-])CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(OP(=O)([O-])[O-])CC1(C)C.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C40H58O8P2.4Na/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(27-39(37,7)8)47-49(41,42)43)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(28-40(38,9)10)48-50(44,45)46;;;;/h11-25,35-37H,26-28H2,1-10H3,(H2,41,42,43)(H2,44,45,46);;;;/q;4*+1/p-4/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+;;;;
Standard InChI Key: OZNQBNFOFMPQJV-GIEFCYBUSA-J
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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 728.84 | Molecular Weight (Monoisotopic): 728.3607 | AlogP: 10.64 | #Rotatable Bonds: 14 |
| Polar Surface Area: 133.52 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.41 | CX Basic pKa: | CX LogP: 8.30 | CX LogD: 2.07 |
| Aromatic Rings: 0 | Heavy Atoms: 50 | QED Weighted: 0.08 | Np Likeness Score: 1.69 |
References
| 1. Nadolski G, Cardounel AJ, Zweier JL, Lockwood SF.. (2006) The synthesis and aqueous superoxide anion scavenging of water-dispersible lutein esters., 16 (4): [PMID:16314095] [10.1016/j.bmcl.2005.11.024] |
Source
Source(1):