Showing Compound Isotectorigenin 4'-glucoside 7-rhamnoside (FDB019570)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:26 UTC

Update date

2019-11-26 03:17:38 UTC

Primary ID

FDB019570

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isotectorigenin 4'-glucoside 7-rhamnoside

Description

Isotectorigenin 4'-glucoside 7-rhamnoside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isotectorigenin 4'-glucoside 7-rhamnoside has been detected, but not quantified in, herbs and spices. This could make isotectorigenin 4'-glucoside 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isotectorigenin 4'-glucoside 7-rhamnoside.

CAS Number

302-72-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
4',5,7-Trihydroxy-8-methoxyisoflavone 4'-O-b-D-glucopyranoside 7-O-a-L-rhamnopyranoside	manual
Isotectorigenin 4'-glucoside 7-rhamnoside	manual
Isotectorigenin 4'-O-b-D-glucopyranoside 7-O-a-L-rhamnopyranoside	manual
Isotectorigenin 4'-O-b-D-glucoside 7-O-a-L-rhamnoside	manual

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.27 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-0.57	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.89 m³·mol⁻¹	ChemAxon
Polarizability	59.92 Å³	ChemAxon
Number of Rings	5	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

C28H32O15

IUPAC name

5-hydroxy-8-methoxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

InChI Identifier

InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)42-15-7-14(30)17-19(32)13(9-39-26(17)25(15)38-2)11-3-5-12(6-4-11)41-28-24(37)22(35)20(33)16(8-29)43-28/h3-7,9-10,16,18,20-24,27-31,33-37H,8H2,1-2H3

InChI Key

SVRABECZTWRKCD-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

Average Molecular Weight

608.5447

Monoisotopic Molecular Weight

608.174120354

Classification

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavonoid-4p-o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Phenoxy compound
Phenol ether
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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 55.26%; H 5.30%; O 39.44%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03k9-7900018000-858a02243735113232cc	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isotectorigenin 4'-glucoside 7-rhamnoside, TMS_2_17, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0100911000-3b316a81e1b4c89cd551	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-0214900000-f2d1c163428d17ea0714	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-5946600000-1c0132708c7d9360e3a7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-3402936000-65c395155aa12ece4c11	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1111910000-4d6d6ac09693a4e917d9	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-8379700000-79f2f3812dbbe410812d	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bta-0003947000-fd894b9b7c83e5d05a2d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w2a-0328930000-f217b058df2858979d34	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000g-6705951000-b6711d5fe9ae926a10f1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1110259000-72e05b9a8a235bed824d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06tf-4300950000-4767826b67a8468b5ad5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k92-6189812000-a831e545775528855b86	2021-09-25	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

HMDB39909

CRC / DFC (Dictionary of Food Compounds) ID

HFL43-X:MCH89-D

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

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Isotectorigenin 4'-glucoside 7-rhamnoside (FDB019570)

Structure for FDB019570 (Isotectorigenin 4'-glucoside 7-rhamnoside)