| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 00:01:05 UTC |
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| Updated at | 2022-09-09 00:01:05 UTC |
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| NP-MRD ID | NP0276062 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-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]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid |
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| Description | Paliurine D belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s)-n-[(2s,3s)-1-[(3s,7s,10s,13e)-10-[(2s)-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]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid is found in Paliurus ramosissimus. Based on a literature review very few articles have been published on Paliurine D. |
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| Structure | CC[C@H](C)[C@H](N=C(O)[C@H](CC1=CC=CC=C1)NC)C(=O)N1CC[C@@H]2OC3=CC=C(OC)C(=C3)\C=C\N=C(O)[C@@H](N=C(O)[C@@H]12)[C@@H](C)CC InChI=1S/C36H49N5O6/c1-7-22(3)30-34(43)38-18-16-25-21-26(14-15-28(25)46-6)47-29-17-19-41(32(29)35(44)39-30)36(45)31(23(4)8-2)40-33(42)27(37-5)20-24-12-10-9-11-13-24/h9-16,18,21-23,27,29-32,37H,7-8,17,19-20H2,1-6H3,(H,38,43)(H,39,44)(H,40,42)/b18-16+/t22-,23-,27-,29-,30-,31-,32-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C36H49N5O6 |
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| Average Mass | 647.8170 Da |
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| Monoisotopic Mass | 647.36828 Da |
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| IUPAC Name | (2S)-N-[(2S,3S)-1-[(3S,7S,10S,13E)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid |
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| Traditional Name | (2S)-N-[(2S,3S)-1-[(3S,7S,10S,13E)-10-[(2S)-butan-2-yl]-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)-3-phenylpropanimidic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H](C)[C@H](N=C(O)[C@H](CC1=CC=CC=C1)NC)C(=O)N1CC[C@@H]2OC3=CC=C(OC)C(=C3)\C=C\N=C(O)[C@@H](N=C(O)[C@@H]12)[C@@H](C)CC |
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| InChI Identifier | InChI=1S/C36H49N5O6/c1-7-22(3)30-34(43)38-18-16-25-21-26(14-15-28(25)46-6)47-29-17-19-41(32(29)35(44)39-30)36(45)31(23(4)8-2)40-33(42)27(37-5)20-24-12-10-9-11-13-24/h9-16,18,21-23,27,29-32,37H,7-8,17,19-20H2,1-6H3,(H,38,43)(H,39,44)(H,40,42)/b18-16+/t22-,23-,27-,29-,30-,31-,32-/m0/s1 |
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| InChI Key | UMSTZRFDOWEQFS-AMRSUGGNSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Oligopeptides |
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| Alternative Parents | |
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| Substituents | - Alpha-oligopeptide
- Cyclic alpha peptide
- Phenylalanine or derivatives
- Isoleucine or derivatives
- N-acyl-alpha amino acid or derivatives
- Macrolactam
- Alpha-amino acid amide
- Amphetamine or derivatives
- N-substituted-alpha-amino acid
- Alpha-amino acid or derivatives
- Anisole
- N-acylpyrrolidine
- Phenol ether
- Alkyl aryl ether
- Aralkylamine
- Monocyclic benzene moiety
- Fatty amide
- Fatty acyl
- Benzenoid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Amino acid or derivatives
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Azacycle
- Ether
- Oxacycle
- Organoheterocyclic compound
- Secondary aliphatic amine
- Secondary amine
- Organic nitrogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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