4'-O-Methyl-(-)-epicatechin 5-O-sulfate
Showing entry for 4'-O-Methyl-(-)-epicatechin 5-O-sulfate
Identification
- PhytoHub ID
- PHUB001054
- Name
- 4'-O-Methyl-(-)-epicatechin 5-O-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 384.36
- Monoisotopic Mass
- 384.051503269
- Chemical Formula
- C16H16O9S
- IUPAC Name
- 4'-methylepicatechin-5-sulfate
- InChI Key
- JSNCQMRECHVQQQ-MLGOLLRUSA-N
- InChI Identifier
InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-11(13)18)16-12(19)7-10-14(24-16)5-9(17)6-15(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
- SMILES
[H][[email protected]@]1(O)CC2=C(O[[email protected]]1([H])C1=CC(O)=C(OC)C=C1)C=C(O)C=C2OS(O)(=O)=O
- Structure
Structure for 4'-O-Methyl-(-)-epicatechin 5-O-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.08e+00 g/l
- LogS (ALOGPS)
- -2.55
- LogP (ALOGPS)
- 0.06
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 4
- Polar Surface Area
- 142.75
- Refractivity
- 88.4738
- Polarizability
- 36.13284220509685
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.30996982636746
- pKa (strongest acidic)
- -2.2999790070462462
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 71579213
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavans
- Direct Parent Name
- Catechins
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-O-methylated flavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Arylsulfates", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Secondary alcohols", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4p-methoxyflavonoid-skeleton", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Arylsulfate", "Benzenoid", "Benzopyran", "Catechin", "Chromane", "Ether", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Secondary alcohol", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra
No spectra information available
Food Sources
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|---|
| (-)-Epicatechin | 4'-O-Methyl-(-)-epicatechin 5-O-sulfate | human | plasma (minor), urine (minor) | host metabolism | C16H16O9S | 384.051503269 | Publications |