Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:43:05 UTC |
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Updated at | 2022-09-12 15:43:06 UTC |
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NP-MRD ID | NP0330399 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(1-carboxy-3-methylbutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid |
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Description | 2-(1-Carboxy-3-methylbutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-(1-carboxy-3-methylbutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid is found in Hypoxylon fendleri. Based on a literature review very few articles have been published on 2-(1-carboxy-3-methylbutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid. |
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Structure | COC1=C(C)C(OCC2C(C)(O)CCC3C(C)(C)CCCC23C)=C2C(=O)N(CC2=C1C(O)=O)C(CC(C)C)C(O)=O InChI=1S/C32H47NO8/c1-17(2)14-20(28(35)36)33-15-19-23(27(33)34)26(18(3)25(40-8)24(19)29(37)38)41-16-22-31(6)12-9-11-30(4,5)21(31)10-13-32(22,7)39/h17,20-22,39H,9-16H2,1-8H3,(H,35,36)(H,37,38) |
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Synonyms | Value | Source |
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2-(1-Carboxy-3-methylbutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-2,3-dihydro-1H-isoindole-4-carboxylate | Generator |
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Chemical Formula | C32H47NO8 |
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Average Mass | 573.7270 Da |
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Monoisotopic Mass | 573.33017 Da |
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IUPAC Name | 2-(1-carboxy-3-methylbutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid |
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Traditional Name | 2-(1-carboxy-3-methylbutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C)C(OCC2C(C)(O)CCC3C(C)(C)CCCC23C)=C2C(=O)N(CC2=C1C(O)=O)C(CC(C)C)C(O)=O |
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InChI Identifier | InChI=1S/C32H47NO8/c1-17(2)14-20(28(35)36)33-15-19-23(27(33)34)26(18(3)25(40-8)24(19)29(37)38)41-16-22-31(6)12-9-11-30(4,5)21(31)10-13-32(22,7)39/h17,20-22,39H,9-16H2,1-8H3,(H,35,36)(H,37,38) |
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InChI Key | CIYABSMLBRKZJF-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 leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 | Leucine and derivatives |
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Alternative Parents | |
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Substituents | - Leucine or derivatives
- O-methoxybenzoic acid or derivatives
- Isoindolone
- Isoindole or derivatives
- Isoindole
- Isoindoline
- Anisole
- Alkyl aryl ether
- Benzenoid
- Dicarboxylic acid or derivatives
- Tertiary carboxylic acid amide
- Tertiary alcohol
- Cyclic alcohol
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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