ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000156580)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:41 UTC

Chemfont ID

CFc000156580

Molecule Identification

Common Name

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₄₅H₇₃N₃O₁₆S

Average Molecular Weight

944.14

Monoisotopic Molecular Weight

943.471154457

IUPAC Name

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-tetradecahydropicen-12b-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3(C)C4(C)CCC5C(C)(CO)C(CCC5(C)C4CC(O)C3(SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C1(O)CC(C)(C=O)C(O)C2)OC1OCC(O)C(O)C1O

InChI Identifier

InChI=1S/C45H73N3O16S/c1-38(21-49)20-44(62)39(2,16-29(38)53)13-14-43(6)42(5)12-9-26-40(3,11-10-30(41(26,4)22-50)64-37-34(58)33(57)25(51)18-63-37)27(42)15-28(52)45(43,44)65-19-24(35(59)47-17-32(55)56)48-31(54)8-7-23(46)36(60)61/h21,23-30,33-34,37,50-53,57-58,62H,7-20,22,46H2,1-6H3,(H,47,59)(H,48,54)(H,55,56)(H,60,61)

InChI Key

NGHYYEHFIQVQAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Alpha peptide
Hydroxysteroid
2-hydroxysteroid
Steroid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
O-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Alpha-amino acid
Hydroxy fatty acid
Heterocyclic fatty acid
Fatty acyl
Fatty acid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Amino acid
Secondary alcohol
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aldehyde
Alcohol
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	0.1 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.7	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.99	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	342.94 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	232.4 m³·mol⁻¹	ChemAxon
Polarizability	101.3 Å³	ChemAxon
Number of Rings	6	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

HMDB0176172

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-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000156580)

MOL for CFc000156580 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000156580 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000156580 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000156580 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000156580 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000156580 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000156580 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000156580 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000156580 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000156580 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[11-formyl-10,12a,13-trihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-docosahydropicen-12b-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)