ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000148177)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:58 UTC

Chemfont ID

CFc000148177

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0,.0,]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0,.0,]heptadec-4-en-9-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0,.0,]heptadec-4-en-9-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulphanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₃₈H₅₇N₃O₁₂S

Average Molecular Weight

779.94

Monoisotopic Molecular Weight

779.366295461

IUPAC Name

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-9-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC1CC(OC(=O)C1C)C(C)(O)C1CCC2C3C(SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C(O)C4(O)CC=CC(=O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C38H57N3O12S/c1-18-15-26(53-34(50)19(18)2)37(5,51)24-10-8-20-29-21(12-14-35(20,24)3)36(4)25(42)7-6-13-38(36,52)31(46)30(29)54-17-23(32(47)40-16-28(44)45)41-27(43)11-9-22(39)33(48)49/h6-7,18-24,26,29-31,46,51-52H,8-17,39H2,1-5H3,(H,40,47)(H,41,43)(H,44,45)(H,48,49)

InChI Key

KDHIQNVTVVUSDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
20-hydroxysteroid
Alpha peptide
Oxosteroid
1-oxosteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Cyclohexenone
Delta_valerolactone
Delta valerolactone
Oxane
Cyclic alcohol
Tertiary alcohol
Lactone
Secondary alcohol
Ketone
Amino acid
Carboxylic acid ester
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Amine
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Organic oxide
Primary amine
Primary aliphatic amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.23	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.86 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	196.57 m³·mol⁻¹	ChemAxon
Polarizability	83.02 Å³	ChemAxon
Number of Rings	5	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

HMDB0167769

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-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000148177)

MOL for CFc000148177 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000148177 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000148177 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000148177 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000148177 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000148177 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000148177 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000148177 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000148177 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000148177 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({14-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-9-yl}sulfanyl)ethyl}-C-hydroxycarbonimidoyl)butanoic acid)