Showing Compound Capsicoside C (FDB020460)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:02 UTC

Update date

2019-11-26 03:18:57 UTC

Primary ID

FDB020460

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Capsicoside C

Description

Capsicoside C 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 Capsicoside C.

CAS Number

160219-66-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.62 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-3.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	395.75 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	258.69 m³·mol⁻¹	ChemAxon
Polarizability	118.53 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

C52H88O25

IUPAC name

2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

InChI Identifier

InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,6-19H2,1-5H3

InChI Key

CKNKYVMVZPUAOQ-UHFFFAOYSA-N

Isomeric SMILES

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C

Average Molecular Weight

1113.2401

Monoisotopic Molecular Weight

1112.561468366

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
Diterpene glycoside
Furostane-skeleton
Oligosaccharide
Diterpenoid
2-hydroxysteroid
Hydroxysteroid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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 56.10%; H 7.97%; O 35.93%	DFC
Melting Point	Not Available
Optical Rotation	[a]26D -42.9 (c, 0.53 in Py)	DFC

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	splash10-05d1-5200109808-5b8aac19b7c987d1f99d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05e9-1110309604-c6c4cef1a2c04741a39b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3311219502-c31b3227a124425fec52	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01rx-9700013345-9b684809349124619e09	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9601006403-03d810036fe8905dc0d2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-3801019201-58817629f08f1765457e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06vi-6905014302-fbbae9716a46a9e3f5f2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fv-6904022602-a4654009edb821b5b199	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056s-9601101411-d6ffb2fe377c708b69ee	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-f1aac689cc2ed4e39c03	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4u-9100000001-5c1c3c9044e5175d17a7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200010101-d46e0f75d47e37e27284	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12000371

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40665

CRC / DFC (Dictionary of Food Compounds) ID

HHL47-P:MSQ94-C

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

Green bell pepper	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Italian sweet red pepper	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Orange bell pepper	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Red bell pepper	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Yellow bell pepper	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis