ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000119213)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:42:44 UTC

Chemfont ID

CFc000119213

Molecule Identification

Common Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Definition

2-amino-4-({1-[(carboxymethyl)-c-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-c-hydroxycarbonimidoyl)butanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-{7-methoxy-12-methyl-3,10,13-trioxatetracyclo[7.6.0.0²,⁶.0¹²,¹⁴]pentadeca-1(9),2(6),4,7-tetraen-4-yl}benzene-1,3-diol. It is generated by Glutathione S-transferase P (P09211) enzyme via a gsh-conjugation-of-epoxide reaction. This gsh-conjugation-of-epoxide occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0,]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0,]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0,]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₀H₃₅N₃O₁₂S

Average Molecular Weight

661.68

Monoisotopic Molecular Weight

661.194144753

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0^{2,6}]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0^{2,6}]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CC(O)C(C)(CO2)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C2=C1C=C(O2)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C30H35N3O12S/c1-30(46-12-20(28(40)32-11-26(38)39)33-25(37)4-3-19(31)29(41)42)13-44-23-10-22(43-2)17-8-21(14-5-15(34)7-16(35)6-14)45-27(17)18(23)9-24(30)36/h5-8,10,19-20,24,34-36H,3-4,9,11-13,31H2,1-2H3,(H,32,40)(H,33,37)(H,38,39)(H,41,42)

InChI Key

NLZSQCNNVNGKKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
7-prenylated 2-arybenzofuran
Alpha peptide
2-phenylbenzofuran
Phenylbenzofuran
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Benzoxepine
Alpha-amino acid
Alpha-amino acid or derivatives
Benzofuran
Anisole
Resorcinol
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Amino acid
Secondary alcohol
Amino acid or derivatives
Thioether
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Carboximidic acid
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0138804)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-0.94	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	258.09 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	163.37 m³·mol⁻¹	ChemAxon
Polarizability	69.1 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0138804

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-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000119213)

MOL for CFc000119213 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000119213 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000119213 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000119213 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000119213 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000119213 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000119213 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000119213 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000119213 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000119213 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(3,5-dihydroxyphenyl)-13-hydroxy-7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1(9),2(6),4,7-tetraen-12-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)