ContaminantDB: Kievitone

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:21:39 UTC

Update Date

2016-11-09 01:18:39 UTC

Accession Number

CHEM028298

Identification

Common Name

Kievitone

Class

Small Molecule

Description

A hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 5, 7, 2' and 4' and a prenyl group at position 8.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci	HMDB
Phaseolus substance II	HMDB
Vignatin	HMDB

Chemical Formula

C₂₀H₂₀O₆

Average Molecular Mass

356.369 g/mol

Monoisotopic Mass

356.126 g/mol

CAS Registry Number

40105-60-0

IUPAC Name

3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

kievitone

SMILES

CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3

InChI Key

MERHMOCEIBOOMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

8-prenylated isoflavanones

Alternative Parents

Substituents

8-prenylated isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavanone (CHEBI:16832 )
isoflavanones (C01590 )
Isoflavonoids (C01590 )
Isoflavonoids (LMPK12050479 )

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	0.028 g/L	ALOGPS
logP	2.99	ALOGPS
logP	4.15	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.9 m³·mol⁻¹	ChemAxon
Polarizability	36.69 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	splash10-006x-3519000000-da2fbf88884ce450dacf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0fir-2040049000-acf25239ce602f7d7b4f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-066r-0908000000-ac5a1b5a11ad45b629c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0670-0695000000-fdca1f6722088a1e91e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0a4r-0719000000-24427df99d27a8f74848	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0pbi-0519000000-1a952bf325e790cb7aad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-066r-0908000000-8b29fbc9ae9ccb1ef85d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0002-0292000000-6f9d77477e5ef4d9de2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0pbi-0519000000-509a0c0735c77eaf74a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0129000000-d1b882cd2681756e738e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0l70-3869000000-1063d83e3b9621bbf071	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-3911000000-5c02aabd4e5e8e2882c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0109000000-f06e5345ef8f8de68374	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0947000000-ddbfd90b5c91692e7c6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3910000000-2166b37c455e5fb8d0af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-0a6526e745d11b23421e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0139000000-43a4e25dbc7fc7fb8e75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001c-5963000000-0d75ead344fa37e07a3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pba-0229000000-ca8448be9458beb4da9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k9i-1839000000-a24e4ac95d74cc286a32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-2941000000-1af114de843f03030af1	Spectrum