PhytoHub: Showing entry for Chrysoeriol 7-O-apiosyl-glucoside

Chrysoeriol 7-O-apiosyl-glucoside

Identification

PhytoHub ID

PHUB000875

Name

Chrysoeriol 7-O-apiosyl-glucoside

Systematic Name

Not Available

Synonyms

4',5,7-Trihydroxy-3'-methoxyflavone; 7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside]
Chrysoeriol-7-O-[β-D-Apiofuranosyl-(1→2)-β-D-glucopyranoside
Graveobioside B

CAS Number

33579-63-4

Average Mass

594.522

Monoisotopic Mass

594.158470266

Chemical Formula

C₂₇H₃₀O₁₅

IUPAC Name

7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

InChI Key

GYQQQCVFOLKXGH-FSAPOUEDSA-N

InChI Identifier

InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27?/m1/s1

SMILES

COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OCC(O)(CO)[C@H]3O)C=C2O1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.23e+00 g/l
LogS (ALOGPS): -2.68
LogP (ALOGPS): 0.02
Hydrogen Acceptors: 15
Hydrogen Donors: 8
Rotatable Bond Count: 8
Polar Surface Area: 234.28999999999996
Refractivity: 138.19169999999997
Polarizability: 58.114130685602994
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -2.981092569339453
pKa (strongest acidic): 7.308544384260717
Number of Rings: 5
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

PubChem: 6324921
Phenol-Explorer: 283
PeakForestCompound: 000672

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavones

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Flavonoid glycosides
Direct Parent Name: Flavonoid-7-O-glycosides
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Chromones", "Disaccharides", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Oxolanes", "Phenolic glycosides", "Phenoxy compounds", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Tertiary 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", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Disaccharide", "Ether", "Flavone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Oxolane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Tertiary alcohol", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Food Sources

	Name	Group
	Celery leaves	Herbs and Spices	Publications	Show
	Celery stalks	Vegetables, Other vegetables	Publications	Show

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

Back

Showing entry for Chrysoeriol 7-O-apiosyl-glucoside