| Common Name |
Ceanothine E
| Description |
Ceanothine E is found in tea. Ceanothine E is an alkaloid from the root bark of Ceanothus americanus (New Jersey tea) Ceanothine e belongs to the family of Amphetamines and Derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29342 (Ceanothine E)
| Synonyms |
| Value |
Source |
a-(dimethylamino)-N-[7-(2-Methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9ciHMDB
| Chemical Formlia |
C34H40N4O4
| Average Molecliar Weight |
568.7058
| Monoisotopic Molecliar Weight |
568.304955788
| IUPAC Name |
(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropimidic acid
| Traditional Name |
(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropimidic acid
| CAS Registry Number |
23926-98-9
| SMILES |
CC(C)CC1N=C(O)/C(N=C(/O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)C=C/N=C1/O)C1=CC=CC=C1
| InChI Identifier |
InChI=1S/C34H40N4O4/c1-23(2)21-28-32(39)35-20-19-24-15-17-27(18-16-24)42-31(26-13-9-6-10-14-26)30(34(41)36-28)37-33(40)29(38(3)4)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19-
| InChI Key |
KCFAADIKGBVBFW-VXPUYCOJSA-N
| Chemical Taxonomy |
| Classification |
Not classified
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point238 – 239 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0016 mg/mLALOGPS
logP4.69ALOGPS
logP4.01ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)8.56ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area110.24 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity165.23 m3·mol-1ChemAxon
Polarizability61.6 Å3ChemAxon
Number of Rings4ChemAxon
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, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| 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 |
FDB000403
| KNApSAcK ID |
Not Available
| Chemspider ID |
4523141
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29342
| Metagene Link |
HMDB29342
| METLIN ID |
Not Available
| PubChem Compound |
16058115
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Neferine
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: 25622143
