Record Information |
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Version | 1.0 |
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Created at | 2021-06-22 17:19:02 UTC |
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Updated at | 2021-06-22 17:19:02 UTC |
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NP-MRD ID | NP0043816 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-epi-Nakijiquinone T |
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Description | 3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[2-(1H-indol-3-yl)ethyl]amino}cyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. 5-epi-Nakijiquinone T is found in Dactylospongia metachromia. It was first documented in 2014 (PMID: 24479418). Based on a literature review very few articles have been published on 3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[2-(1H-indol-3-yl)ethyl]amino}cyclohexa-2,5-diene-1,4-dione. |
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Structure | [H][C@@]12CCC=C(C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC2=CNC3=C2C=CC=C3)C1=O InChI=1S/C31H38N2O3/c1-19-8-7-11-27-30(19,3)14-12-20(2)31(27,4)17-23-28(35)25(16-26(34)29(23)36)32-15-13-21-18-33-24-10-6-5-9-22(21)24/h5-6,8-10,16,18,20,27,32-33,36H,7,11-15,17H2,1-4H3/t20-,27+,30-,31+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H38N2O3 |
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Average Mass | 486.6560 Da |
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Monoisotopic Mass | 486.28824 Da |
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IUPAC Name | 3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[2-(1H-indol-3-yl)ethyl]amino}cyclohexa-2,5-diene-1,4-dione |
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Traditional Name | 3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[2-(1H-indol-3-yl)ethyl]amino}cyclohexa-2,5-diene-1,4-dione |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CCC=C(C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC2=CNC3=C2C=CC=C3)C1=O |
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InChI Identifier | InChI=1S/C31H38N2O3/c1-19-8-7-11-27-30(19,3)14-12-20(2)31(27,4)17-23-28(35)25(16-26(34)29(23)36)32-15-13-21-18-33-24-10-6-5-9-22(21)24/h5-6,8-10,16,18,20,27,32-33,36H,7,11-15,17H2,1-4H3/t20-,27+,30-,31+/m0/s1 |
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InChI Key | KMDGCQCDKFMKAD-WORHRAFRSA-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, 100 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Quinone and hydroquinone lipids |
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Direct Parent | Prenylquinones |
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Alternative Parents | |
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Substituents | - Prenylbenzoquinone
- Tryptamine
- 3-alkylindole
- Indole
- Indole or derivatives
- P-benzoquinone
- Quinone
- Aralkylamine
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Vinylogous amide
- Vinylogous acid
- Cyclic ketone
- Ketone
- Secondary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Enamine
- Enol
- Secondary amine
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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