| Common Name |
N-Methylporphyroxine
| Description |
N-Methylporphyroxine is an alkaloid from Papaver somniferum (opium poppy) N-Methylporphyroxine belongs to the family of Benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29376 (N-Methylporphyroxine)
| Synonyms |
| Value |
Source |
N-Methylpapaverrubine DHMDB
| Chemical Formlia |
C21H23NO6
| Average Molecliar Weight |
385.4104
| Monoisotopic Molecliar Weight |
385.152537473
| IUPAC Name |
11,17-dimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol
| Traditional Name |
11,17-dimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol
| CAS Registry Number |
18211-29-5
| SMILES |
COC1OC2C(N(C)CCC3=CC(OC)=C(O)C=C23)C2=C1C1=C(OCO1)C=C2
| InChI Identifier |
InChI=1S/C21H23NO6/c1-22-7-6-11-8-16(24-2)14(23)9-13(11)19-18(22)12-4-5-15-20(27-10-26-15)17(12)21(25-3)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3
| InChI Key |
NRJVOXUCVMTVSZ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal.
| Kingdom |
Organic compounds
| Super Class |
Alkaloids and derivatives
| Class |
Rhoeadine alkaloids
| Sub Class |
Not Available
| Direct Parent |
Rhoeadine alkaloids
| Alternative Parents |
Benzazepines
Methoxyphenols
2-benzopyrans
Benzodioxoles
Anisoles
Azepines
Aralkylamines
Alkyl aryl ethers
Trialkylamines
Oxacyclic compounds
Azacyclic compounds
Acetals
Hydrocarbon derivatives
| Substituents |
Rhoeadine-skeleton
Benzazepine
2-benzopyran
Methoxyphenol
Isochromane
Benzopyran
Benzodioxole
Anisole
Aralkylamine
Azepine
Alkyl aryl ether
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Acetal
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.51 mg/mLALOGPS
logP2.13ALOGPS
logP2.94ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.1ChemAxon
pKa (Strongest Basic)6.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.62 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity101.45 m3·mol-1ChemAxon
Polarizability40.84 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-000i-0009000000-6004131db5aea469573bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-000i-0009000000-25d2b1dfce3f8d6070baView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0udj-4922000000-875f30965fffa80cdffaView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-001i-0009000000-9a28747524974336753bView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-00lr-0009000000-8c5d60d4c8c41de99495View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-05fu-6397000000-35b3f2500fde9783fd58View in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000448
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29376
| Metagene Link |
HMDB29376
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: K03861
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 9647481
