| Record Information |
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| Version | 2.0 |
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| Created at | 2024-05-30 14:48:17 UTC |
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| Updated at | 2025-02-11 15:47:39 UTC |
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| NP-MRD ID | NP0333328 |
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| Natural Product DOI | https://doi.org/10.57994/2686 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Homomorphin F |
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| Description | Homomorphin F belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Homomorphin F. |
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| Structure | [H]C1([H])[C@]2([H])N(C(=O)[C@@]([H])(NC2=O)[C@H](C)CC)[C@@]2(NC3=CC=CC(CC=C(C)C)=C3[C@]12O)C(C)(C)C=C InChI=1S/C27H37N3O3/c1-8-17(5)22-24(32)30-20(23(31)28-22)15-26(33)21-18(14-13-16(3)4)11-10-12-19(21)29-27(26,30)25(6,7)9-2/h9-13,17,20,22,29,33H,2,8,14-15H2,1,3-7H3,(H,28,31)/t17-,20+,22+,26-,27+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H37N3O3 |
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| Average Mass | 451.6110 Da |
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| Monoisotopic Mass | 451.28349 Da |
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| IUPAC Name | (1S,4S,7S,9R)-4-[(2R)-butan-2-yl]-9-hydroxy-11-(3-methylbut-2-en-1-yl)-1-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione |
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| Traditional Name | (1S,4S,7S,9R)-4-[(2R)-butan-2-yl]-9-hydroxy-11-(3-methylbut-2-en-1-yl)-1-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C1([H])[C@]2([H])N(C(=O)[C@@]([H])(NC2=O)[C@H](C)CC)[C@@]2(NC3=CC=CC(CC=C(C)C)=C3[C@]12O)C(C)(C)C=C |
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| InChI Identifier | InChI=1S/C27H37N3O3/c1-8-17(5)22-24(32)30-20(23(31)28-22)15-26(33)21-18(14-13-16(3)4)11-10-12-19(21)29-27(26,30)25(6,7)9-2/h9-13,17,20,22,29,33H,2,8,14-15H2,1,3-7H3,(H,28,31)/t17-,20+,22+,26-,27+/m1/s1 |
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| InChI Key | INKDEWHVPRIHMN-PBSBQBLGSA-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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| 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 | | 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 | | 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 | | 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 | | 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 isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Isoleucine and derivatives |
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| Alternative Parents | |
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| Substituents | - Isoleucine or derivatives
- N-acyl-alpha amino acid or derivatives
- Pyrroloindole
- Alpha-amino acid amide
- Dihydroindole
- Indole or derivatives
- Indole
- 2,5-dioxopiperazine
- Pyrrolidine-2-carboxamide
- Pyrrolidine carboxylic acid or derivatives
- N-acylpyrrolidine
- Dioxopiperazine
- N-alkylpiperazine
- Secondary aliphatic/aromatic amine
- Fatty acyl
- Benzenoid
- Piperazine
- N-acyl-amine
- Fatty amide
- 1,4-diazinane
- Tertiary carboxylic acid amide
- Tertiary alcohol
- Pyrrolidine
- 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
- 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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