ContaminantDB: Gancaonin R

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:23:36 UTC

Update Date

2016-11-09 01:19:12 UTC

Accession Number

CHEM031103

Identification

Common Name

Gancaonin R

Class

Small Molecule

Description

Gancaonin R is found in herbs and spices. Gancaonin R is a constituent of Glycyrrhiza uralensis (Chinese licorice).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,6-Diisopentenyl-3,3'4',5-tetrahydroxybibenzyl	HMDB
3,3',4',5-Tetrahydroxy-2,6-diprenylbibenzyl	HMDB

Chemical Formula

C₂₄H₃₀O₄

Average Molecular Mass

382.493 g/mol

Monoisotopic Mass

382.214 g/mol

CAS Registry Number

134958-53-5

IUPAC Name

5-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol

Traditional Name

5-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol

SMILES

CC(C)=CCC1=C(CCC2=CC(O)=C(O)C=C2)C(CC=C(C)C)=C(O)C=C1O

InChI Identifier

InChI=1S/C24H30O4/c1-15(2)5-9-19-18(11-7-17-8-12-21(25)24(28)13-17)20(10-6-16(3)4)23(27)14-22(19)26/h5-6,8,12-14,25-28H,7,9-11H2,1-4H3

InChI Key

QFAPONVNJTUMHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Resorcinol
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0031 g/L	ALOGPS
logP	4.7	ALOGPS
logP	6.75	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.81 m³·mol⁻¹	ChemAxon
Polarizability	43.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0ab9-4595000000-faafff3314dfc3683547	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-2010329000-c087f17da222f5de8f33	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	splash10-001i-0429000000-b4acb30c88e174fb1f27	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-003r-0339000000-118a598e850e44195bf5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0a59-0094000000-8ee14936f88f7c3fc5c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0006-0903000000-adde1ff2c3cb5120e577	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a59-0094000000-f4fcc5f7c6973049560d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-003r-0339000000-4233171d90ba4436edf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0119000000-9edfa473e843208cbe52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kn9-2689000000-3101c759e277f0125133	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v4r-5693000000-bbbcb5485f486c2ffe44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-a83357deca6a6c2dc5a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-1ecb53082256ceed2e22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-1149000000-d50ff6340fa53b71dca1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0092000000-5c2181fc00ffce5fa619	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0axr-0094000000-39316bf75bfdd4c35d9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-6494000000-af2215725735c5c8021a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-09ae2fc11e8e1c974456	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0129000000-5c3383a63f9eecea145c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01pc-3797000000-fcbfca5383919565f895	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

HMDB0037588

FooDB ID

FDB016692

Phenol Explorer ID

Not Available

KNApSAcK ID

C00015247

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

421876

ChEBI ID

Not Available

PubChem Compound ID

480815

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.

Gancaonin R (CHEM031103)

Structure for CHEM031103: Gancaonin R