ContaminantDB: Tectorigenin

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:37:32 UTC

Update Date

2016-11-09 01:22:31 UTC

Accession Number

CHEM041671

Identification

Common Name

Tectorigenin

Class

Small Molecule

Description

A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,7,4'-Trihydroxy-6-methoxyisoflavone	ChEBI
4',5',7-Trihydroxy-6-methoxyisoflavone	HMDB

Chemical Formula

C₁₆H₁₂O₆

Average Molecular Mass

300.263 g/mol

Monoisotopic Mass

300.063 g/mol

CAS Registry Number

Not Available

IUPAC Name

5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

Traditional Name

tectorigenin

SMILES

COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

InChI Key

OBBCRPUNCUPUOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:9429 )
7-hydroxyisoflavones (CHEBI:9429 )
isoflavones (C10534 )
Isoflavonoids (C10534 )
Isoflavonoids (LMPK12050385 )

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	0.083 g/L	ALOGPS
logP	3.07	ALOGPS
logP	2.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.12	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.15 m³·mol⁻¹	ChemAxon
Polarizability	29.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0490000000-2bff77035196c98e7379	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0fdo-2443950000-4298cee6e098dacb9fe6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-001i-0090000000-f93e6b72c734e41618a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-000i-0090000000-88e5f34f08d5280983c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-0593000000-8fff38e169a863f58a07	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-014i-2920000000-b00dc7ebc74ed2960977	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udr-0169000000-7a2af0f58540b190f79c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001j-0090000000-3e23ce21524cbe3a3326	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-d466de16797c28c16e80	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-001j-0090000000-c01899f107cfff9c108e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000i-0190000000-dcf1eaf6f20e74af5ed3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-0169000000-ddb910957972a210db82	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Negative	splash10-001i-0910000000-b2730048281124dceee2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udr-0169000000-b13b01167b87541f0bef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-003u-0390000000-514a9048602f4059d8e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-f626faf4384ea45c3691	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-6a7e4a561ac34a5d3971	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Negative	splash10-001i-1910000000-4b3c2187a09ed9509cbc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0090000000-56419f72deeb1a6d0185	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-0169000000-7606d73836854f237be0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000i-0190000000-ab397cd71474c8ba4230	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-e6a9efce10ccc2833f78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0019000000-fc65e0ab0aa79c29791f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01c0-2980000000-b7c75a0a9707393896bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-5bcf35cd60426238516f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-a72e542e01d9482cf6b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00pi-1890000000-b2650480885ac0c850c3	Spectrum