ChemFOnt: Showing chemical card for Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside (CFc000282362)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:38 UTC

Chemfont ID

CFc000282362

Molecule Identification

Common Name

Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside

Definition

Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside can be found in common bean, which makes kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Kaempferol 3-O-b-D-diglucopyranoside 7-O-b-D-glucopyranoside	Generator
Kaempferol 3-O-β-D-diglucopyranoside 7-O-β-D-glucopyranoside	Generator

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.6581

Monoisotopic Molecular Weight

772.206208342

IUPAC Name

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

Traditional Name

CAS Registry Number

None

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-12(49-32-27(46)24(43)20(39)16(8-35)52-32)6-14(18)50-29(30)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1

InChI Key

XQMSVCWAXNJPDA-GZIDCZEMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Furan
Secondary alcohol
Chlorohydrin
Lactone
Halohydrin
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organohalogen compound
Organochloride
Organooxygen compound
Alcohol
Organic oxygen compound
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302846)

Food

Pulse

Bean

Common bean (FooDB: FOOD00134)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.51 g/L	ALOGPS
logP	-1	ALOGPS
logP	-3.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.85 m³·mol⁻¹	ChemAxon
Polarizability	73.27 Å³	ChemAxon
Number of Rings	6	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

HMDB0302846

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006527

KNApSAcK ID

Not Available

Chemspider ID

59696402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside (CFc000282362)

MOL for CFc000282362 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

3D MOL for CFc000282362 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

3D SDF for CFc000282362 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

3D-SDF for CFc000282362 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

PDB for CFc000282362 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

3D PDB for CFc000282362 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

SMILES for CFc000282362 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

INCHI for CFc000282362 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

Structure for CFc000282362 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

3D Structure for CFc000282362 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)