Esculin sodiumProduct ingredient for Esculin
- Name
- Esculin sodium
- Drug Entry
- Esculin
Esculin is found in barley. Vitamin C2 is generally considered a bioflavanoid, related to vitamin P esculin is a glucoside that naturally occurs in the horse chestnut (Aesculus hippocastanum), California Buckeye (Aesculus californica) and in daphnin (the dark green resin of Daphne mezereum). Esculin belongs to the family of Glycosyl Compounds. These are carbohydrate derivatives in which a sugar group is bonded through its anmoeric carbonA to another group via a C-, S-,N-,O-, or Se- glycosidic bond.
- Accession Number
- DBSALT001955
- Structure
Structure for Esculin sodium (DBSALT001955)
- Synonyms
- Not Available
- UNII
- 951F046A5J
- CAS Number
- 96997-92-1
- Weight
- Average: 362.266
Monoisotopic: 362.06137634 - Chemical Formula
- C15H15NaO9
- InChI Key
- ZVHOSRMJDHCBSF-QWFKVUSTSA-M
- InChI
- InChI=1S/C15H16O9.Na/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;/h1-4,10,12-17,19-21H,5H2;/q;+1/p-1/t10-,12-,13+,14-,15-;/m1./s1
- IUPAC Name
- sodium 2-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-7-olate
- SMILES
- [Na+].OC[C@H]1O[C@@H](OC2=C([O-])C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
- External Links
- ChemSpider
- 34988311
- Predicted Properties
Property Value Source Water Solubility 12.4 mg/mL ALOGPS logP -0.67 ALOGPS logP -1.1 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 8.12 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 148.74 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 88.21 m3·mol-1 Chemaxon Polarizability 31.08 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon