ContaminantDB: Gancaonin U

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:23:34 UTC

Update Date

2016-11-09 01:19:12 UTC

Accession Number

CHEM031102

Identification

Common Name

Gancaonin U

Class

Small Molecule

Description

Gancaonin U is found in herbs and spices. Gancaonin U 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
1,3-Diisopentenyl-2,4,6,7-tetrahydroxy-9,10-dihydrophenanthrene	HMDB

Chemical Formula

C₂₄H₂₈O₄

Average Molecular Mass

380.477 g/mol

Monoisotopic Mass

380.199 g/mol

CAS Registry Number

134958-56-8

IUPAC Name

6,8-bis(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol

Traditional Name

6,8-bis(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol

SMILES

CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O)C=C3C2=C1O

InChI Identifier

InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3

InChI Key

YJJXCOSDPIJFJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
1-naphthol
2-naphthol
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0054 g/L	ALOGPS
logP	4.21	ALOGPS
logP	6.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-5.8	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	4	ChemAxon
Refractivity	115.88 m³·mol⁻¹	ChemAxon
Polarizability	44.11 Å³	ChemAxon
Number of Rings	3	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	splash10-014u-1009000000-e5c56cf293f3a9970904	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-1000039000-4aa5df819b7efe363ef9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-cee7e5153f9796f70cfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00pr-1129000000-e4ad0e146184796a17c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-8497000000-c2bff4ec271e96b80e15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-2c769d2dc6b2f4d2e762	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-f7cac49d6ed9e2b12429	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fu-1069000000-b319e6c4d77ef2394f78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0059-0029000000-d0ddc1881ccf5344d061	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-0098000000-b3478d02a53988d3cf7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-0092000000-eb3078a90391a66655b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-27af3493aa773bcf1b77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-b1c3b7619d733349d885	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mp-1094000000-ffb1a8eee7cf4888e125	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

HMDB0037587

FooDB ID

FDB016691

Phenol Explorer ID

Not Available

KNApSAcK ID

C00015189

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

421879

ChEBI ID

Not Available

PubChem Compound ID

480818

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 U (CHEM031102)

Structure for CHEM031102: Gancaonin U