| Common Name |
Ceanothine D
| Description |
Ceanothine D is found in tea. Ceanothine D is an alkaloid from the root bark of Ceanothus americanus (New Jersey tea) Ceanothine d belongs to the family of Alkyl Aryl Ethers. These are compounds containing a cyclic moiety bearing a peptide backbone.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29341 (Ceanothine D)
| Synonyms |
| Value |
Source |
N-[3-Ethyl-3-methyl-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-1-methyl-2-pyrrolidinecarboxamide, 9ciHMDB
| Chemical Formlia |
C27H40N4O4
| Average Molecliar Weight |
484.6309
| Monoisotopic Molecliar Weight |
484.304955788
| IUPAC Name |
N-[(10Z)-3-(butan-2-yl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide
| Traditional Name |
1-methyl-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pyrrolidine-2-carboxamide
| CAS Registry Number |
23926-97-8
| SMILES |
CCC(C)C1OC2=CC=C(C=C2)C=C/NC(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C
| InChI Identifier |
InChI=1S/C27H40N4O4/c1-6-18(4)24-23(30-26(33)22-8-7-15-31(22)5)27(34)29-21(16-17(2)3)25(32)28-14-13-19-9-11-20(35-24)12-10-19/h9-14,17-18,21-24H,6-8,15-16H2,1-5H3,(H,28,32)(H,29,34)(H,30,33)/b14-13-
| InChI Key |
HURFCPCPTXOVJN-YPKPFQOOSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Oligopeptides
| Alternative Parents |
Cyclic peptides
Proline and derivatives
N-acyl-alpha amino acids and derivatives
Macrolactams
Alpha amino acid amides
Pyrrolidinecarboxamides
Alkyl aryl ethers
Benzenoids
N-alkylpyrrolidines
Trialkylamines
Secondary carboxylic acid amides
Lactams
Oxacyclic compounds
Azacyclic compounds
Organic oxides
Organopnictogen compounds
Carbonyl compounds
Hydrocarbon derivatives
| Substituents |
Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Organoheterocyclic compound
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Amine
Organic oxygen compound
Organooxygen compound
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 |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point227 – 229 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.04 mg/mLALOGPS
logP2.83ALOGPS
logP3.05ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)11.32ChemAxon
pKa (Strongest Basic)7.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.77 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity135.57 m3·mol-1ChemAxon
Polarizability53.07 Å3ChemAxon
Number of Rings3ChemAxon
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 |
FDB000402
| 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 |
HMDB29341
| Metagene Link |
HMDB29341
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: R1487 (Hydrochloride)
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: 7984293
