Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:21:57 UTC |
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Updated at | 2022-09-07 20:21:57 UTC |
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NP-MRD ID | NP0255766 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[2-(1h-indol-3-ylmethyl)-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoic acid |
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Description | 3-{2-[(1H-indol-3-yl)methyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl}propanoic acid belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. 3-[2-(1h-indol-3-ylmethyl)-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoic acid is found in Greenwayodendron suaveolens. 3-{2-[(1H-indol-3-yl)methyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl}propanoic acid is a weakly acidic compound (based on its pKa). |
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Structure | CC1CCC(C(CCC(O)=O)C1(C)CC1=CNC2=CC=CC=C12)=C(C)C InChI=1S/C23H31NO2/c1-15(2)18-10-9-16(3)23(4,20(18)11-12-22(25)26)13-17-14-24-21-8-6-5-7-19(17)21/h5-8,14,16,20,24H,9-13H2,1-4H3,(H,25,26) |
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Synonyms | Value | Source |
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3-{2-[(1H-indol-3-yl)methyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl}propanoate | Generator |
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Chemical Formula | C23H31NO2 |
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Average Mass | 353.5060 Da |
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Monoisotopic Mass | 353.23548 Da |
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IUPAC Name | 3-{2-[(1H-indol-3-yl)methyl]-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl}propanoic acid |
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Traditional Name | 3-[2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC(C(CCC(O)=O)C1(C)CC1=CNC2=CC=CC=C12)=C(C)C |
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InChI Identifier | InChI=1S/C23H31NO2/c1-15(2)18-10-9-16(3)23(4,20(18)11-12-22(25)26)13-17-14-24-21-8-6-5-7-19(17)21/h5-8,14,16,20,24H,9-13H2,1-4H3,(H,25,26) |
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InChI Key | GVPCTDRGYRLXLX-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Aromatic monoterpenoid
- Bicyclic monoterpenoid
- 3-alkylindole
- P-menthane monoterpenoid
- Carbocyclic fatty acid
- Indole
- Indole or derivatives
- Substituted pyrrole
- Fatty acyl
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen 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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