ChemFOnt: Showing chemical card for Acacetin 7-rutinoside (CFc000333128)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:55 UTC

Chemfont ID

CFc000333128

Molecule Identification

Common Name

Acacetin 7-rutinoside

Definition

Acacetin 7-rutinoside 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. Acacetin 7-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Acacetin 7-rutinoside can be found in linden, orange mint, and spearmint, which makes acacetin 7-rutinoside a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₄

Average Molecular Weight

592.5453

Monoisotopic Molecular Weight

592.179205732

IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

480-36-4

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3

InChI Key

YFVGIJBUXMQFOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Not Available

EC 1.1.1.21 (aldehyde reductase) inhibitor (FooDB: )

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.3 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-0.14	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.41 m³·mol⁻¹	ChemAxon
Polarizability	58.45 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

HMDB0254097

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002767

KNApSAcK ID

C00004205

Chemspider ID

4586974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5480901

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Acacetin 7-rutinoside (CFc000333128)

MOL for CFc000333128 (Acacetin 7-rutinoside)

3D MOL for CFc000333128 (Acacetin 7-rutinoside)

3D SDF for CFc000333128 (Acacetin 7-rutinoside)

3D-SDF for CFc000333128 (Acacetin 7-rutinoside)

PDB for CFc000333128 (Acacetin 7-rutinoside)

3D PDB for CFc000333128 (Acacetin 7-rutinoside)

SMILES for CFc000333128 (Acacetin 7-rutinoside)

INCHI for CFc000333128 (Acacetin 7-rutinoside)

Structure for CFc000333128 (Acacetin 7-rutinoside)

3D Structure for CFc000333128 (Acacetin 7-rutinoside)