ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000129945)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:10 UTC

Chemfont ID

CFc000129945

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₁H₃₉N₃O₁₃S

Average Molecular Weight

693.72

Monoisotopic Molecular Weight

693.220359502

IUPAC Name

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC(SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C1=CC2=C(OC(C2CO)C2=CC(OC)=C(O)C=C2)C(OC)=C1

InChI Identifier

InChI=1S/C31H39N3O13S/c1-44-22-9-15(4-6-21(22)36)28-18(13-35)17-8-16(10-23(45-2)29(17)47-28)24(11-27(40)46-3)48-14-20(30(41)33-12-26(38)39)34-25(37)7-5-19(32)31(42)43/h4,6,8-10,18-20,24,28,35-36H,5,7,11-14,32H2,1-3H3,(H,33,41)(H,34,37)(H,38,39)(H,42,43)

InChI Key

PLJSQJJTZSLJBR-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
Alpha peptide
Neolignan skeleton
Norlignan skeleton
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Methoxyphenol
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Benzofuran
Coumaran
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Methyl ester
Carboxylic acid ester
Amino acid
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Dialkylthioether
Carboxylic acid
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organic oxide
Amine
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Primary aliphatic amine
Primary amine
Primary alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149536)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	-0.97	ALOGPS
logP	-1.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	260.25 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	170.01 m³·mol⁻¹	ChemAxon
Polarizability	70.25 Å³	ChemAxon
Number of Rings	3	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

HMDB0149536

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-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000129945)

MOL for CFc000129945 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000129945 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000129945 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000129945 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000129945 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000129945 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000129945 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000129945 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000129945 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000129945 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({1-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-methoxy-3-oxopropyl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)