ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000128434)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:51 UTC

Chemfont ID

CFc000128434

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₆H₄₃N₃O₁₄S

Average Molecular Weight

773.81

Monoisotopic Molecular Weight

773.246574251

IUPAC Name

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxopyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C(O)=C(CC(O)C(C)(C)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C(O)=C1)C1=COC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O

InChI Identifier

InChI=1S/C36H43N3O14S/c1-35(2)9-8-16-22(53-35)12-24-29(30(16)45)32(47)18(14-52-24)28-23(51-5)11-21(40)17(31(28)46)10-25(41)36(3,4)54-15-20(33(48)38-13-27(43)44)39-26(42)7-6-19(37)34(49)50/h8-9,11-12,14,19-20,25,40-41,45-46H,6-7,10,13,15,37H2,1-5H3,(H,38,48)(H,39,42)(H,43,44)(H,49,50)

InChI Key

SBFILDZPJVJZMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Alpha peptide
Isoflavone
Hydroxyisoflavonoid
Pyranochromene
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
2,2-dimethyl-1-benzopyran
Chromone
Alpha-amino acid or derivatives
Alpha-amino acid
Methoxyphenol
1-benzopyran
Benzopyran
Resorcinol
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Amino acid or derivatives
Secondary alcohol
Amino acid
Oxacycle
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Organic 1,3-dipolar compound
Ether
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Carbonyl group
Primary aliphatic amine
Organic oxygen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148025)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0096 g/L	ALOGPS
logP	0.73	ALOGPS
logP	0.69	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	9.49	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	291.48 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.83 m³·mol⁻¹	ChemAxon
Polarizability	80.03 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

HMDB0148025

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-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000128434)

MOL for CFc000128434 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000128434 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000128434 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000128434 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000128434 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000128434 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000128434 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000128434 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000128434 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000128434 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[4-(2,6-dihydroxy-3-{5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[3,2-g]chromen-3-yl}-4-methoxyphenyl)-3-hydroxy-2-methylbutan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)