ContaminantDB: 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 04:48:20 UTC

Update Date

2016-11-09 01:21:06 UTC

Accession Number

CHEM034285

Identification

Common Name

7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside)

Class

Small Molecule

Description

7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) is found in fruits. 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) is a constituent of the seeds of Trichosanthes anguina (snake gourd).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-P-coumaroylglucoside)	HMDB
2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₃₂O₁₅

Average Molecular Mass

680.609 g/mol

Monoisotopic Mass

680.174 g/mol

CAS Registry Number

158591-66-3

IUPAC Name

2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

SMILES

COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3OC(=O)\C=C/C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O

InChI Identifier

InChI=1S/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6-

InChI Key

MRZUIFKFQDDCQC-TWGQIWQCSA-N

Chemical Taxonomy

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-7-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Phenolic glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Hexose monosaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Benzodioxole
Styrene
Anisole
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.65	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	198.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.57 m³·mol⁻¹	ChemAxon
Polarizability	68.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-9522014000-198f3e01a90275d447de	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0509035000-0aacf2389d3ea4e9a8b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-0309001000-a6b5c8ad2645c084288d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-0429001000-792b831c1cc5c955a15f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0200-0718169000-5e1d0dcf5e2919f2100b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-0906032000-ce00278c96448ef25d63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1902000000-de56f6060a681b738874	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0301009000-642a1de70fb26b0a7c61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-044i-1614039000-3faf3c0ae99ce5db1e52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-4912014000-3b4597906239b31a9ee1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0100009000-b3a540aa2f90c5e62987	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0103-1606049000-1d9a89c59b89917e6077	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2901014000-1f5285d955bacfd039e6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0041151

FooDB ID

FDB021039

Phenol Explorer ID

Not Available

KNApSAcK ID

C00019588

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131753042

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) (CHEM034285)

Structure for CHEM034285: 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside)