| Record Information |
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| Version | 2.0 |
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| Created at | 2024-05-30 14:47:04 UTC |
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| Updated at | 2025-02-11 15:47:38 UTC |
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| NP-MRD ID | NP0333326 |
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| Natural Product DOI | https://doi.org/10.57994/2684 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Homomorphin D |
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| Description | Homomorphin D belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Homomorphin D. |
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| Structure | [H][C@@]1(CC2=C(NC3=C(CC=C(C)C)C=CC=C23)C(C)(C)C=C)NC(=O)[C@@]([H])(NC1=O)C(C)C InChI=1S/C26H35N3O2/c1-8-26(6,7)23-19(14-20-24(30)29-21(16(4)5)25(31)27-20)18-11-9-10-17(22(18)28-23)13-12-15(2)3/h8-12,16,20-21,28H,1,13-14H2,2-7H3,(H,27,31)(H,29,30)/t20-,21-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H35N3O2 |
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| Average Mass | 421.5850 Da |
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| Monoisotopic Mass | 421.27293 Da |
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| IUPAC Name | (3S,6S)-3-{[7-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-(propan-2-yl)piperazine-2,5-dione |
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| Traditional Name | (3S,6S)-3-isopropyl-6-{[7-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}piperazine-2,5-dione |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(CC2=C(NC3=C(CC=C(C)C)C=CC=C23)C(C)(C)C=C)NC(=O)[C@@]([H])(NC1=O)C(C)C |
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| InChI Identifier | InChI=1S/C26H35N3O2/c1-8-26(6,7)23-19(14-20-24(30)29-21(16(4)5)25(31)27-20)18-11-9-10-17(22(18)28-23)13-12-15(2)3/h8-12,16,20-21,28H,1,13-14H2,2-7H3,(H,27,31)(H,29,30)/t20-,21-/m0/s1 |
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| InChI Key | UKGBUDHWIYRZDI-SFTDATJTSA-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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| HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCL3, experimental) | shuyilin@usc.edu | University of Southern California | Shu-Yi Lin | 2024-05-30 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCL3, experimental) | shuyilin@usc.edu | University of Southern California | Shu-Yi Lin | 2024-05-30 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCL3, experimental) | shuyilin@usc.edu | University of Southern California | Shu-Yi Lin | 2024-05-30 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCL3, experimental) | shuyilin@usc.edu | University of Southern California | Shu-Yi Lin | 2024-05-30 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCL3, experimental) | shuyilin@usc.edu | University of Southern California | Shu-Yi Lin | 2024-05-30 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCL3, experimental) | shuyilin@usc.edu | University of Southern California | Shu-Yi Lin | 2024-05-30 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 1H NMR Spectrum (1D, 400.065587839, CDCl3, simulated) | shuyilin@usc.edu | University of Southern California | Shu-Yi Lin | 2024-05-30 | View Spectrum |
| | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Aspergillus homomorphus | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
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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 | N-acyl-alpha amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Valine or derivatives
- N-acyl-alpha amino acid or derivatives
- Triptan
- Alpha-amino acid amide
- Indole or derivatives
- Indole
- 2,5-dioxopiperazine
- Dioxopiperazine
- Fatty acyl
- Benzenoid
- Piperazine
- N-acyl-amine
- Fatty amide
- 1,4-diazinane
- Heteroaromatic compound
- Pyrroline
- Pyrrole
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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