ContaminantDB: Gravacridonetriol

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

Record Information

Version

1.0

Creation Date

2016-05-25 20:48:30 UTC

Update Date

2016-11-09 01:17:37 UTC

Accession Number

CHEM023060

Identification

Common Name

Gravacridonetriol

Class

Small Molecule

Description

Gravacridonetriol is found in herbs and spices. Gravacridonetriol is an alkaloid from Ruta graveolens (rue

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-[1,2-Dihydroxy-1-(hydroxymethyl)ethyl]-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-one	HMDB

Chemical Formula

C₁₉H₁₉NO₆

Average Molecular Mass

357.357 g/mol

Monoisotopic Mass

357.121 g/mol

CAS Registry Number

59086-94-1

IUPAC Name

5-hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1H,2H,6H,11H-furo[2,3-c]acridin-6-one

Traditional Name

5-hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1H,2H-furo[2,3-c]acridin-6-one

SMILES

CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(O)(CO)CO)C=C2O

InChI Identifier

InChI=1S/C19H19NO6/c1-20-12-5-3-2-4-10(12)18(24)16-13(23)7-14-11(17(16)20)6-15(26-14)19(25,8-21)9-22/h2-5,7,15,21-23,25H,6,8-9H2,1H3

InChI Key

GJDBWKOONRHBIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous amide
Vinylogous acid
Oxacycle
Ether
Polyol
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.02 g/L	ALOGPS
logP	0.85	ALOGPS
logP	1.32	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.82 m³·mol⁻¹	ChemAxon
Polarizability	36.96 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	splash10-0a7u-9226000000-921ff8b1f21ca7ba9d3c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-053r-5109048000-31792aab90b9d58add5f	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-1049000000-b8ebafa10828cea3c248	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-0098000000-99ff5686285f68cfa0fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0090000000-2942bec38cd5a935f2b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1019000000-126d75afce952a1615fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0cfr-2098000000-47701ce000105b953700	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05g0-6090000000-d0f67d3be396864dc40b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-3f84113d623e63efa199	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0019000000-b7354add2bef9d609e87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0091000000-465a5b165ffc41fe40fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-0d0b8828137d86752b9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3097000000-15b61be617622723859f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gw0-0090000000-76ee179d5b259af72af4	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

HMDB0029330

FooDB ID

FDB000391

Phenol Explorer ID

Not Available

KNApSAcK ID

C00052300

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

10202285

ChEBI ID

666910

PubChem Compound ID

21586648

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.

Gravacridonetriol (CHEM023060)

Structure for CHEM023060: Gravacridonetriol