ContaminantDB: 2-Hydroxypseudobaptigenin

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:15:40 UTC

Update Date

2016-11-09 01:17:46 UTC

Accession Number

CHEM023733

Identification

Common Name

2-Hydroxypseudobaptigenin

Class

Small Molecule

Description

A pseudobaptigenin that is pseudobaptigenin substituted by a hydroxy groups at position 2'.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
DMI	ChEBI

Chemical Formula

C₁₆H₁₀O₆

Average Molecular Mass

298.247 g/mol

Monoisotopic Mass

298.048 g/mol

CAS Registry Number

21495-84-1

IUPAC Name

7-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one

Traditional Name

2-hydroxypseudobaptigenin

SMILES

OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1O

InChI Identifier

InChI=1S/C16H10O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-6,17-18H,7H2

InChI Key

WMDDXGLVVGBJSO-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

Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzodioxoles (CHEBI:80393 )
hydroxyisoflavone (CHEBI:80393 )
isoflavones (C16226 )
Isoflavonoids (LMPK12050082 )
a small molecule (CPD-3629 )

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	0.15 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.35	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.47	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	75.47 m³·mol⁻¹	ChemAxon
Polarizability	29.04 Å³	ChemAxon
Number of Rings	4	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	splash10-00xr-0290000000-f4b178c94f6d22f0a4a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-0abf4217ad9bedbcfbad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-dfe87389ab93ff2a7307	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2970000000-6db3b0e3fa37afd5c688	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-30a1157a64acfc165b0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-86e95f66dc9f3db3651b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07bs-3960000000-9d3bd1bc6b2abe09ab59	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

HMDB0150599

FooDB ID

FDB001445

Phenol Explorer ID

Not Available

KNApSAcK ID

C00000649

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

80393

PubChem Compound ID

23724666

Kegg Compound ID

C16226

YMDB ID

Not Available

ECMDB ID

M2MDB005391

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Hydroxypseudobaptigenin (CHEM023733)

Structure for CHEM023733: 2-Hydroxypseudobaptigenin