ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid (CFc000145617)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:35 UTC

Chemfont ID

CFc000145617

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0,.0,.0,.0,]tetracos-4-en-7-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₃₃H₅₁NO₈

Average Molecular Weight

589.77

Monoisotopic Molecular Weight

589.361467606

IUPAC Name

3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1C2CCC(C)(O)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C33H51NO8/c1-16-22-9-10-31(2,40)15-34(22)23-14-21-19-6-5-17-13-18(41-30-27(37)25(35)26(36)28(42-30)29(38)39)7-11-32(17,3)20(19)8-12-33(21,4)24(16)23/h5,16,18-28,30,35-37,40H,6-15H2,1-4H3,(H,38,39)

InChI Key

FZIMTRXOFKJWDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Steroid-glucuronide-skeleton
Diterpene glycoside
Solanidane skeleton
Diterpenoid
Steroidal alkaloid
Delta-5-steroid
Terpene glycoside
Azasteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Indolizidine
Alkaloid or derivatives
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
N-alkylpyrrolidine
Oxane
Piperidine
Pyran
Tertiary alcohol
Pyrrolidine
Tertiary amine
Secondary alcohol
Tertiary aliphatic amine
Amino acid or derivatives
Amino acid
1,2-aminoalcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Acetal
Azacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Amine
Organic nitrogen compound
Organic oxygen 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	0.057 g/L	ALOGPS
logP	2.43	ALOGPS
logP	-0.46	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	11.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	154.67 m³·mol⁻¹	ChemAxon
Polarizability	67.35 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0165209

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 3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid (CFc000145617)

MOL for CFc000145617 (3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000145617 (3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000145617 (3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000145617 (3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000145617 (3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000145617 (3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000145617 (3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000145617 (3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000145617 (3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000145617 (3,4,5-trihydroxy-6-({20-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxane-2-carboxylic acid)