Isorhamnetin 3-O-rutinoside
precursor
Showing entry for Isorhamnetin 3-O-rutinoside
Identification
- PhytoHub ID
- PHUB000667
- Name
- Isorhamnetin 3-O-rutinoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 462.407
- Monoisotopic Mass
- 462.116211528
- Chemical Formula
- C22H22O11
- IUPAC Name
- 3-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
- InChI Key
- VCUKTRIKOSSHLY-HMMBGAFDSA-N
- InChI Identifier
InChI=1S/C22H22O11/c1-8(23)19-17(28)18(29)22(32-19)33-21-16(27)15-12(26)6-10(24)7-14(15)31-20(21)9-3-4-11(25)13(5-9)30-2/h3-8,17-19,22-26,28-29H,1-2H3/t8?,17-,18+,19-,22-/m0/s1
- SMILES
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@@H](C(C)O)[C@@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 9.63e-01 g/l
- LogS (ALOGPS)
- -2.68
- LogP (ALOGPS)
- 1.68
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 175.37
- Refractivity
- 112.2141
- Polarizability
- 44.46802917392439
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.055701239772265
- pKa (strongest acidic)
- 6.3742891470788
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxolanes", "Phenoxy compounds", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxolane", "Phenol", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available