| Common Name |
Nummliarine B
| Description |
Nummliarine B is found in fruits. Nummliarine B is an alkaloid from the stem bark of Zizyphus jujuba (Chinese date) Nummliarine B belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)[1]. (Reference: [1] Amino Acid: http://en.wikipedia.org/wiki/Amino_acid).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29334 (Nummliarine B)
| Synonyms |
| Value |
Source |
Daechuine S27HMDB
N-Demethylamphibine HHMDB
| Chemical Formlia |
C32H41N5O6
| Average Molecliar Weight |
591.6978
| Monoisotopic Molecliar Weight |
591.305684069
| IUPAC Name |
(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)propimidic acid
| Traditional Name |
(Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)propimidic acid
| CAS Registry Number |
53947-96-9
| SMILES |
CNC(C)C(O)=NC(C(C)C)C(=O)N1CCC2OC3=CC=C(OC)C(=C3)C=CN=C(O)/C(CC3=CC=CC=C3)N=C(O)/C12
| InChI Identifier |
InChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13+
| InChI Key |
ZAVCUVYFGQXSRX-FYWRMAATSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
| Kingdom |
Organic compounds
| Super Class |
Organic acids and derivatives
| Class |
Carboxylic acids and derivatives
| Sub Class |
Amino acids, peptides, and analogues
| Direct Parent |
Cyclic peptides
| Alternative Parents |
N-acyl-alpha amino acids and derivatives
Alpha amino acid amides
N-acylpyrrolidines
Anisoles
Alkyl aryl ethers
Tertiary carboxylic acid amides
Cyclic carboximidic acids
Tertiary amines
Propargyl-type 1,3-dipolar organic compounds
Oxacyclic compounds
Dialkylamines
Azacyclic compounds
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary amine
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Ether
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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 Point230 – 231 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.013 mg/mLALOGPS
logP2.83ALOGPS
logP1.28ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.75ChemAxon
pKa (Strongest Basic)8.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area148.57 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity162.2 m3·mol-1ChemAxon
Polarizability61.95 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 |
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 |
FDB000395
| KNApSAcK ID |
C00034471
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29334
| Metagene Link |
HMDB29334
| METLIN ID |
Not Available
| PubChem Compound |
51017057
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: BI-7273
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: 10780964
