ContaminantDB: Hydrocotarnine

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:02:27 UTC

Update Date

2016-11-09 01:18:33 UTC

Accession Number

CHEM027869

Identification

Common Name

Hydrocotarnine

Class

Small Molecule

Description

Hydrocotarnine is an alkaloid from opium (Papaver somniferum).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Hydrocotarnine hydrobromide	MeSH
Hydrocotarnine hydrochloride	MeSH
Hydrocotarnine hydrochloride monohydrate	MeSH
1,2,3,4-tetrahydro-8-Methoxy-2-methyl-6,7-methylenedioxyisoquinoline	HMDB
1,2,3,4-tetrahydro-8-Methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, 9ci	HMDB
Hydrocotarnin	HMDB
Hydrocotarnine hydrochloride (JP15)	HMDB
Hydrocotarnine	MeSH

Chemical Formula

C₁₂H₁₅NO₃

Average Molecular Mass

221.252 g/mol

Monoisotopic Mass

221.105 g/mol

CAS Registry Number

550-10-7

IUPAC Name

4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

Traditional Name

hydrocotarnine

SMILES

COC1=C2CN(C)CCC2=CC2=C1OCO2

InChI Identifier

InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3

InChI Key

XXANNZJIZQTCBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Benzodioxole
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Acetal
Oxacycle
Azacycle
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
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	9.06 g/L	ALOGPS
logP	1.22	ALOGPS
logP	1.42	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	7.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.93 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.14 m³·mol⁻¹	ChemAxon
Polarizability	23.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-054o-0920000000-71686b6b951063144791	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
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00dl-7690000000-41efb5b82af32ab82a87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004l-2900000000-8985ab1eb7a93c545abd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-24258fcefdd9f56b6181	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0290000000-821780930e03db8c7533	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-f132baf9c068c056acc4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0390000000-639a7bfc7cb1a8e42d5d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-05wf-3910000000-0c47ddeda51733becc84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-2900000000-6162b38ab31f98f9cfd0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004l-1900000000-4a553e74dfc764dc5be1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00fr-5950000000-ccaa8799361e21320984	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-13b13b8f64f84d0b4e48	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0490000000-b6ea370fbea363acd746	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-00di-0290000000-3eb682ba84f337cbeb4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0290000000-dab4f80e4edbcdde0263	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00bc-0940000000-f8af985f710565c85025	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1900000000-6adf4d3b2a40925487f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-8a1e163d291b00225e2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0390000000-07bd04395e5967053ebf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ukc-3930000000-25fd1532be7f4b094ecb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-f619947f25b2f196c975	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0190000000-4218e318219340d3e94d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ai-0910000000-866acb5cf078072bd0a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-5dfc485f66c2fcee5b6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0290000000-a68323f3ed2f079f1101	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ox-5910000000-a6f42a0067d82a2da2ce	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0033701

FooDB ID

FDB011815

Phenol Explorer ID

Not Available

KNApSAcK ID

C00058134

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

3520

ChEBI ID

Not Available

PubChem Compound ID

3646

Kegg Compound ID

C13534

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.

Hydrocotarnine (CHEM027869)

Structure for CHEM027869: Hydrocotarnine