| Record Information |
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| Version | 2.0 |
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| Created at | 2024-01-03 04:01:10 UTC |
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| Updated at | 2024-09-03 04:18:45 UTC |
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| NP-MRD ID | NP0332298 |
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| Natural Product DOI | https://doi.org/10.57994/1500 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Violaceotide B |
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| Description | Violaceotide B 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. Violaceotide B was first documented in 2024 (PMID: 38276888). Based on a literature review very few articles have been published on Violaceotide B. |
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| Structure | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O InChI=1S/C25H36N4O6/c1-5-14(2)20-25(34)29-12-6-7-19(29)23(32)26-18(13-16-8-10-17(35-4)11-9-16)22(31)28-21(15(3)30)24(33)27-20/h8-11,14-15,18-21,30H,5-7,12-13H2,1-4H3,(H,26,32)(H,27,33)(H,28,31)/t14-,15+,18-,19-,20-,21-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C25H36N4O6 |
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| Average Mass | 488.5850 Da |
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| Monoisotopic Mass | 488.26348 Da |
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| IUPAC Name | (3S,6S,9S,14aS)-9-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone |
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| Traditional Name | (3S,6S,9S,14aS)-9-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-decahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O |
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| InChI Identifier | InChI=1S/C25H36N4O6/c1-5-14(2)20-25(34)29-12-6-7-19(29)23(32)26-18(13-16-8-10-17(35-4)11-9-16)22(31)28-21(15(3)30)24(33)27-20/h8-11,14-15,18-21,30H,5-7,12-13H2,1-4H3,(H,26,32)(H,27,33)(H,28,31)/t14-,15+,18-,19-,20-,21-/m0/s1 |
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| InChI Key | YMLCBZYAEKPXDK-MYMZKXAHSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C5D5N, experimental) | ganml@imb.pumc.edu.cn | Not Available | Not Available | 2024-05-03 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, experimental) | ganml@imb.pumc.edu.cn | Not Available | Not Available | 2024-05-03 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Aspergillus insulicola IMB18-072 | | |
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| Chemical Taxonomy |
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| Description | This compound 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
- Isoleucine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- N-substituted-alpha-amino acid
- Phenoxy compound
- Methoxybenzene
- Pyrrolidine-2-carboxamide
- Pyrrolidine carboxylic acid or derivatives
- Phenol ether
- N-acylpyrrolidine
- Anisole
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- N-acyl-amine
- Fatty amide
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Pyrrolidine
- Secondary alcohol
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- 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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