| Record Information |
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| Version | 2.0 |
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| Created at | 2024-05-30 14:45:13 UTC |
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| Updated at | 2025-02-11 15:47:36 UTC |
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| NP-MRD ID | NP0333323 |
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| Natural Product DOI | https://doi.org/10.57994/2681 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Homomorphin A |
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| Description | Homomorphin A belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Based on a literature review very few articles have been published on Homomorphin A. |
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| Structure | [H][C@@]1(CC2=CNC3=CC=CC=C23)NC(=O)[C@@]([H])(NC1=O)[C@H](C)CC InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21)/t10-,14+,15+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C17H21N3O2 |
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| Average Mass | 299.3740 Da |
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| Monoisotopic Mass | 299.16338 Da |
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| IUPAC Name | (3S,6S)-3-[(2R)-butan-2-yl]-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione |
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| Traditional Name | (3S,6S)-3-[(2R)-butan-2-yl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(CC2=CNC3=CC=CC=C23)NC(=O)[C@@]([H])(NC1=O)[C@H](C)CC |
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| InChI Identifier | InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21)/t10-,14+,15+/m1/s1 |
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| InChI Key | PGCNHGBQEYFZEX-ONERCXAPSA-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, CD3OD, 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, CD3OD, 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, CD3OD, 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, CD3OD, experimental) | shuyilin@usc.edu | University of Southern California | Shu-Yi Lin | 2024-05-30 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | shuyilin@usc.edu | University of Southern California | Shu-Yi Lin | 2024-05-30 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, 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, 400.067164092, CD3OD, 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 | Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Indoles |
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| Direct Parent | Indoles |
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| Alternative Parents | |
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| Substituents | - Indole
- Benzenoid
- Heteroaromatic compound
- Cyclic carboximidic acid
- Pyrrole
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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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