| Common Name |
Nummliarine A
| Description |
Nummliarine A is found in fruits. Nummliarine A is an alkaloid from the stem bark of Zizyphus jujuba (Chinese date) Nummliarine A 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 HMDB29336 (Nummliarine A)
| Synonyms |
| Value |
Source |
N-Demethylnummliarine DHMDB
| Chemical Formlia |
C36H49N5O6
| Average Molecliar Weight |
647.8042
| Monoisotopic Molecliar Weight |
647.368284325
| IUPAC Name |
(Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-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]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropimidic acid
| Traditional Name |
(Z)-N-{1-[(8Z,11E,13E)-8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropimidic acid
| CAS Registry Number |
53947-95-8
| SMILES |
CCC(C)C1N=C(O)C2C(CCN2C(=O)C(CC(C)C)N=C(/O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)C=CN=C1O
| InChI Identifier |
InChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15+
| InChI Key |
BZZQDUJJXJCFBF-BMRADRMJSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Cyclic peptides
| Alternative Parents |
Leucine and derivatives
N-acyl-alpha amino acids and derivatives
Alpha amino acid amides
Amphetamines and derivatives
N-acylpyrrolidines
Anisoles
Alkyl aryl ethers
Aralkylamines
Tertiary carboxylic acid amides
Cyclic carboximidic acids
Propargyl-type 1,3-dipolar organic compounds
Oxacyclic compounds
Dialkylamines
Azacyclic compounds
Carbonyl compounds
Hydrocarbon derivatives
Organic oxides
Organopnictogen compounds
| Substituents |
Cyclic alpha peptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic carboximidic acid
Amino acid or derivatives
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Secondary amine
Organoheterocyclic compound
Carboximidic acid
Azacycle
Oxacycle
Ether
Secondary aliphatic amine
Organic 1,3-dipolar compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen 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 Point235 – 240 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0041 mg/mLALOGPS
logP3.64ALOGPS
logP2.92ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.78ChemAxon
pKa (Strongest Basic)8.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area148.57 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity180.47 m3·mol-1ChemAxon
Polarizability69.83 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not 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 |
FDB000397
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
C10011
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29336
| Metagene Link |
HMDB29336
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Delamanid
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: 8012715
