ChemFOnt: Showing chemical card for 2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol (CFc000108275)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:32 UTC

Chemfont ID

CFc000108275

Molecule Identification

Common Name

2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Definition

2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-{[2-(4-ethyl-3-hydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is generated by EC.3.2.1.X enzyme via a glycoside-hydrolysis reaction. This glycoside-hydrolysis occurs in humans and human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈O₅

Average Molecular Weight

302.326

Monoisotopic Molecular Weight

302.11542368

IUPAC Name

2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

None

SMILES

CCC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O

InChI Identifier

InChI=1S/C17H18O5/c1-2-9-3-4-10(5-13(9)19)17-15(21)8-12-14(20)6-11(18)7-16(12)22-17/h3-7,15,17-21H,2,8H2,1H3

InChI Key

MTXIBMJJUOBDJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavan-3-ols

Alternative Parents

Substituents

3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
1-benzopyran
Chromane
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127866)

Plant

Plant (HMDB: HMDB0127866)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2	ALOGPS
logP	3.06	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.66 m³·mol⁻¹	ChemAxon
Polarizability	31.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0127866

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086726

KNApSAcK ID

Not Available

Chemspider ID

74852053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834215

PDB ID

Not Available

ChEBI ID

184753

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol (CFc000108275)

MOL for CFc000108275 (2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol)

3D MOL for CFc000108275 (2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol)

3D SDF for CFc000108275 (2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol)

3D-SDF for CFc000108275 (2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol)

PDB for CFc000108275 (2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol)

3D PDB for CFc000108275 (2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol)

SMILES for CFc000108275 (2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol)

INCHI for CFc000108275 (2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol)

Structure for CFc000108275 (2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol)

3D Structure for CFc000108275 (2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol)