ChemFOnt: Showing chemical card for 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] (CFc000017326)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:15 UTC

Chemfont ID

CFc000017326

Molecule Identification

Common Name

25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]

Definition

25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] is found in fruits. 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] is a constituent of Cyclanthera pedata (achoccha)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3E)-6-(4,13-Dihydroxy-1,6,11,15-tetramethyl-17-oxo-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,8-tetraen-14-yl)-5,6-dihydroxy-2-methylhept-3-en-2-yl acetic acid	Generator

Chemical Formula

C₄₃H₆₂O₁₈

Average Molecular Weight

866.9416

Monoisotopic Molecular Weight

866.39361518

IUPAC Name

(3E)-6-(4,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,8-tetraen-14-yl)-5,6-dihydroxy-2-methylhept-3-en-2-yl acetate

Traditional Name

CAS Registry Number

178062-91-4

SMILES

CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C43H62O18/c1-18-20-9-10-26-40(5)14-23(47)36(43(8,56)27(48)11-12-39(3,4)61-19(2)45)41(40,6)15-28(49)42(26,7)21(20)13-22(46)35(18)60-38-34(55)32(53)30(51)25(59-38)17-57-37-33(54)31(52)29(50)24(16-44)58-37/h9-13,23-27,29-34,36-38,44,46-48,50-56H,14-17H2,1-8H3/b12-11+

InChI Key

SQETUVZNOCBWJQ-VAWYXSNFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
20-hydroxysteroid
Steroid ester
2-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
16-hydroxysteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Phenanthrene
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
Oxane
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Polyol
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036339)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0036339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036339)

Source

Endogenous

Endogenous (HMDB: HMDB0036339)

Plant

Plant (HMDB: HMDB0036339)

Animal

Animal (HMDB: HMDB0036339)

Exogenous

Food

Food (HMDB: HMDB0036339)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036339)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036339)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036339)

Lipid metabolism pathway (HMDB: HMDB0036339)

Cellular process

Cell signaling (HMDB: HMDB0036339)

Biochemical process

Lipid transport (HMDB: HMDB0036339)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036339)

Molecular messenger

Signaling molecule (HMDB: HMDB0036339)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036339)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	0.98	ALOGPS
logP	-0.93	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	302.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	213.79 m³·mol⁻¹	ChemAxon
Polarizability	89.24 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

HMDB0036339

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015210

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

131751965

PDB ID

Not Available

ChEBI ID

190822

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] (CFc000017326)

MOL for CFc000017326 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

3D MOL for CFc000017326 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

3D SDF for CFc000017326 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

3D-SDF for CFc000017326 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

PDB for CFc000017326 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

3D PDB for CFc000017326 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

SMILES for CFc000017326 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

INCHI for CFc000017326 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

Structure for CFc000017326 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

3D Structure for CFc000017326 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])