Metabolite O-demethylated-silybin
- Name
- O-demethylated-silybin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 468.414
Monoisotopic: 468.105646844 - Chemical Formula
- C24H20O10
- InChI Key
- RAWNDNZPLHPBEN-OYYPCOLYSA-N
- InChI
- InChI=1S/C24H20O10/c25-9-19-23(10-1-3-13(27)14(28)5-10)33-17-6-11(2-4-16(17)32-19)24-22(31)21(30)20-15(29)7-12(26)8-18(20)34-24/h1-8,19,22-29,31H,9H2/t19-,22+,23-,24-/m1/s1
- IUPAC Name
- (2R,3R)-2-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
- SMILES
- [H]OC1=C(O)C=CC(=C1)[C@H]1OC2=C(O[C@@H]1CO)C=CC(=C2)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O
- Reactions
- Silibinin O-demethylated-silybin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.40143 predictedDeepCCS 1.0 (2019) [M+H]+ 195.41653 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.15694 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.13 mg/mL ALOGPS logP 1.96 ALOGPS logP 2.48 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 7.74 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 166.14 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 115.81 m3·mol-1 Chemaxon Polarizability 46.26 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon