| Common Name |
Mucronine D
| Description |
Mucronine D is found in fruits. Mucronine D is an alkaloid from the stem bark of Zizyphus jujuba (Chinese date) and Zizyphus jujuba var. inermisMucronine d belongs to the family of Amphetamines and Derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. (Reference: [1] Substituted amphetamine: http://en.wikipedia.org/wiki/Substituted_amphetamine).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29335 (Mucronine D)
| Synonyms |
| Value |
Source |
Daechuine S9HMDB
Mucronine aHMDB
| Chemical Formlia |
C37H51N5O6
| Average Molecliar Weight |
661.8307
| Monoisotopic Molecliar Weight |
661.383934389
| 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-(dimethylamino)-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-(dimethylamino)-3-phenylpropimidic acid
| CAS Registry Number |
38496-00-3
| SMILES |
CCC(C)C1N=C(O)C2C(CCN2C(=O)C(CC(C)C)N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)C=CN=C1O
| InChI Identifier |
InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16+
| InChI Key |
YTPWZBXRZAQHQB-FBMGVBCBSA-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
Phenylalanine and derivatives
Leucine and derivatives
N-acyl-alpha amino acids and derivatives
Macrolactams
Alpha amino acid amides
Amphetamines and derivatives
N-acylpyrrolidines
Anisoles
Alkyl aryl ethers
Aralkylamines
Fatty amides
Tertiary carboxylic acid amides
Trialkylamines
Secondary carboxylic acid amides
Lactams
Oxacyclic compounds
Azacyclic compounds
Hydrocarbon derivatives
Organic oxides
Carbonyl compounds
Organopnictogen compounds
| Substituents |
Alpha-oligopeptide
Cyclic alpha peptide
Phenylalanine or derivatives
Leucine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Anisole
Aralkylamine
Alkyl aryl ether
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary amine
Carboxamide group
Amino acid or derivatives
Lactam
Tertiary aliphatic amine
Secondary carboxylic acid amide
Azacycle
Oxacycle
Ether
Organoheterocyclic 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0057 mg/mLALOGPS
logP4.12ALOGPS
logP3.49ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)4.59ChemAxon
pKa (Strongest Basic)8.26ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.78 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity185.76 m3·mol-1ChemAxon
Polarizability71.52 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 |
FDB000396
| KNApSAcK ID |
C00028609
| Chemspider ID |
4523151
| KEGG Compound ID |
C10009
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29335
| Metagene Link |
HMDB29335
| METLIN ID |
Not Available
| PubChem Compound |
16058117
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: AZD0156
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: 9349523
