Showing Compound Kudzusaponin SA4 (FDB003419)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:47 UTC

Update date

2019-11-26 02:59:11 UTC

Primary ID

FDB003419

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Kudzusaponin SA4

Description

Kudzusaponin SA4 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Kudzusaponin SA4.

CAS Number

179910-78-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
6-[(6-Carboxy-4,5-dihydroxy-2-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Kudzusaponin SA4	db_source

Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	1.49	ALOGPS
logP	-0.069	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	332.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	227.42 m³·mol⁻¹	ChemAxon
Polarizability	101.59 Å³	ChemAxon
Number of Rings	8	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

C47H74O20

IUPAC name

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid

InChI Identifier

InChI=1S/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61)

InChI Key

RPEKPENNMFTVPA-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C1O

Average Molecular Weight

959.0785

Monoisotopic Molecular Weight

958.477344808

Classification

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
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

Subcellular:

Source:

Biological:

Animal

Plant:

Fabaceae

Process

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:

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 58.86%; H 7.78%; O 33.36%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D +5.2 (c, 0.6 in Py aq.)	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	splash10-0ap3-0200355869-c9a3e9eb8886723a2ed0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abi-0300859641-c06d6f7771caef1ee0fb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fs-1400819120-6c1c6ebc0536940080cb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06ri-2600022559-0e1b6498cde616382029	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06sd-0900135542-dca0fb91242546d82daf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0597-4900305300-ef4ce63bf2bc7ea46885	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000010009-b6d0511a854f4e9cf779	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-0600911114-9dcbc875c6c8cb977bdb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bi-1910110011-d08a49b027cafaa995fe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0000000029-2fe20cd6a56d514d0274	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9400000033-c54ac921775e6d84bcc7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9300000080-03506a45edba85f6f575	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31353

CRC / DFC (Dictionary of Food Compounds) ID

HNS59-T:CYB66-I

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

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
UDP-glucuronosyltransferase 1-1	UGT1A1	P22309
UDP-glucuronosyltransferase 1-4	UGT1A4	P22310
UDP-glucuronosyltransferase 1-6	UGT1A6	P19224
UDP-glucuronosyltransferase 1-9	UGT1A9	O60656
UDP-glucuronosyltransferase 2B4	UGT2B4	P06133
UDP-glucuronosyltransferase 2B7	UGT2B7	P16662