| Common Name |
Amphibine H
| Description |
Amphibine H is found in fruits. Amphibine H is an alkaloid from the stem bark of Zizyphus jujuba (Chinese date) Amphibine h belongs to the family of Anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29333 (Amphibine H)
| Synonyms |
| Value |
Source |
2-(dimethylamino)-N-[2-Methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-13,16-dioxo-14-(phenylmethyl)-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]propyl]propanamide, 9ciHMDB
| Chemical Formlia |
C33H43N5O6
| Average Molecliar Weight |
605.7244
| Monoisotopic Molecliar Weight |
605.321334133
| 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-(dimethylamino)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-(dimethylamino)propimidic acid
| CAS Registry Number |
52659-55-9
| SMILES |
COC1=CC=C2OC3CCN(C3C(O)=N/C(CC3=CC=CC=C3)C(O)=N/C=C/C1=C2)C(=O)C(N=C(/O)C(C)N(C)C)C(C)C
| InChI Identifier |
InChI=1S/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14+
| InChI Key |
KLYKBXVHBJWDJF-JQIJEIRASA-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
Valine and derivatives
Macrolactams
N-acyl-alpha amino acids and derivatives
Alpha amino acid amides
Alanine and derivatives
Anisoles
N-acylpyrrolidines
Alkyl aryl ethers
Benzene and substituted derivatives
Tertiary carboxylic acid amides
Lactams
Trialkylamines
Secondary carboxylic acid amides
Azacyclic compounds
Oxacyclic compounds
Hydrocarbon derivatives
Organopnictogen compounds
Carbonyl compounds
Organic oxides
| Substituents |
Alpha-oligopeptide
Cyclic alpha peptide
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Anisole
N-acylpyrrolidine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Lactam
Carboxamide group
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
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 Point205 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.013 mg/mLALOGPS
logP3.16ALOGPS
logP1.99ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.56ChemAxon
pKa (Strongest Basic)8.05ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.78 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity167.49 m3·mol-1ChemAxon
Polarizability63.93 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 |
FDB000394
| 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 |
HMDB29333
| Metagene Link |
HMDB29333
| METLIN ID |
Not Available
| PubChem Compound |
51029223
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: BI-9564
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: 7608899
