Showing Compound Chinenoside VI (FDB010649)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:14 UTC

Update date

2019-11-26 03:03:57 UTC

Primary ID

FDB010649

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Chinenoside VI

Description

Chinenoside VI 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 a small amount of articles have been published on Chinenoside VI.

CAS Number

200483-13-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(25S)-24-O-beta-D-Glucopyranosyl-3beta,24beta-dihydroxy-5alpha-spirost-3-O-alpha-arabinopyranosyl-1-6-beta-D-glucopyranoside	HMDB
24-O-Glucopyranosyl-3,24-dihydroxy-5-spirost-3-O-arabinopyranosyl-1-6-glucopyranoside	HMDB
Chinenoside VI	MeSH

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.78 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	212.36 m³·mol⁻¹	ChemAxon
Polarizability	96.33 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C44H70O19

IUPAC name

5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one

InChI Identifier

InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3

InChI Key

IYLGRZBRMFMEOH-UHFFFAOYSA-N

Isomeric SMILES

CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)OC11CC(OC2OC(CO)C(O)C(O)C2O)C(C)CO1

Average Molecular Weight

903.0152

Monoisotopic Molecular Weight

902.451130058

Classification

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
Triterpenoid
Spirostane skeleton
Oxosteroid
6-oxosteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Tissue and substructures:

Hepatic tissue

Biofluid and excreta:

Urine

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Molecular messenger:

Signaling molecule

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 58.52%; H 7.81%; O 33.66%	DFC
Melting Point	Mp 219-221°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0076-0110454951-200a3af77c96c3f9bb03	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-6210943400-b8c73fe70d8cfad401e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-2301911110-6b495e3666f5aff17701	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-6890223544-c5ab2f6a27f4222bc7c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2911323430-ab38ff424da6a366ed7c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052p-9613811100-eb43249ba5ee94e8f267	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000129-28fbfd30530cf9a6b81c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-102i-9200013762-85e084bc7d6b8a826db4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r6-9200020621-f1b6341ce730c945bd5c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-0000002956-ee7bbe915073dff5db83	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0h93-1600591834-0f9bc0b183db3b927b73	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7k-4900023421-28e26d8527476981c55c	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

24893126

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32692

CRC / DFC (Dictionary of Food Compounds) ID

DYW99-G:FKY41-V

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Garden onion	Expected but not quantified	Not Available	DFC CODES
Garden onion (var.)	Expected but not quantified	Not Available	DFC CODES
Green onion	Expected but not quantified	Not Available	DFC CODES
Red onion	Expected but not quantified	Not Available	DFC CODES
Welsh onion	Expected but not quantified	Not Available	DFC CODES