ChemFOnt: Showing chemical card for 2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid (CFc000117595)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:40:17 UTC

Chemfont ID

CFc000117595

Molecule Identification

Common Name

2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid

Definition

2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-5h-benzo[7]annulen-8-yl]methylidene}amino)acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-5h-benzo[7]annulene-8-carboxylic acid. It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetate	Generator

Chemical Formula

C₂₃H₁₉NO₁₁

Average Molecular Weight

485.401

Monoisotopic Molecular Weight

485.095810436

IUPAC Name

2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid

Traditional Name

({hydroxy[1,2,8-trihydroxy-9-oxo-4-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulen-6-yl]methylidene}amino)acetic acid

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C23H19NO11/c25-9-3-13(26)12-6-16(29)22(35-17(12)4-9)11-5-15(28)21(33)19-10(11)1-8(2-14(27)20(19)32)23(34)24-7-18(30)31/h1-5,16,22,25-26,28-29,33H,6-7H2,(H,24,34)(H,27,32)(H,30,31)

InChI Key

SGIFAZBGKZIMTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Flavonoid-7-o-glycoside
Catechin
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavan-3-ol
Flavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Chromane
Tropolone
Tropone
Beta-hydroxy acid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Hydroxy acid
Vinylogous acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Polyol
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0137186)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.24	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.37 m³·mol⁻¹	ChemAxon
Polarizability	46.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0137186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid (CFc000117595)

MOL for CFc000117595 (2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid)

3D MOL for CFc000117595 (2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid)

3D SDF for CFc000117595 (2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid)

3D-SDF for CFc000117595 (2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid)

PDB for CFc000117595 (2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid)

3D PDB for CFc000117595 (2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid)

SMILES for CFc000117595 (2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid)

INCHI for CFc000117595 (2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid)

Structure for CFc000117595 (2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid)

3D Structure for CFc000117595 (2-({hydroxy[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]methylidene}amino)acetic acid)