ChemFOnt: Showing chemical card for Kaempferol 3-sophoroside (CFc000336155)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:07 UTC

Chemfont ID

CFc000336155

Molecule Identification

Common Name

Kaempferol 3-sophoroside

Definition

Panasenoside, also known as lilyn, is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Panasenoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Panasenoside can be found in tea, which makes panasenoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lilyn	HMDB

Chemical Formula

C₂₇H₃₀O₁₆

Average Molecular Weight

610.5175

Monoisotopic Molecular Weight

610.153384912

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

19895-95-5

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2

InChI Key

LKZDFKLGDGSGEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0037534)

Food

Soy

Soy bean (FooDB: FOOD00085)

Vegetable

Cabbage

Tuber

Potato (FooDB: FOOD00175)

Other vegetable

Tree fern (FooDB: FOOD00797)

Fruit

Tropical fruit

Loquat (FooDB: FOOD00076)

Herb and spice

Spice

Saffron (FooDB: FOOD00063)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Analgesic (HMDB: HMDB0037534)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.07 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-1.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.71 m³·mol⁻¹	ChemAxon
Polarizability	57.71 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0037534

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016616

KNApSAcK ID

C00005164

Chemspider ID

10774918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13647412

PDB ID

Not Available

ChEBI ID

139414

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Kaempferol 3-sophoroside (CFc000336155)

MOL for CFc000336155 (Kaempferol 3-sophoroside)

3D MOL for CFc000336155 (Kaempferol 3-sophoroside)

3D SDF for CFc000336155 (Kaempferol 3-sophoroside)

3D-SDF for CFc000336155 (Kaempferol 3-sophoroside)

PDB for CFc000336155 (Kaempferol 3-sophoroside)

3D PDB for CFc000336155 (Kaempferol 3-sophoroside)

SMILES for CFc000336155 (Kaempferol 3-sophoroside)

INCHI for CFc000336155 (Kaempferol 3-sophoroside)

Structure for CFc000336155 (Kaempferol 3-sophoroside)

3D Structure for CFc000336155 (Kaempferol 3-sophoroside)