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
Similar Structures

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 Phytohub

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

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