Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:50:19 UTC |
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Updated at | 2022-09-09 21:50:20 UTC |
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NP-MRD ID | NP0290933 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (2e,4e)-5-[(1r,4s,7s,8s,9r)-7-(acetyloxy)-4-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-2-en-9-yl]-2-methylpenta-2,4-dienoate |
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Description | Methyl (2E,4E)-5-[(1R,4S,7S,8S,9R)-7-(acetyloxy)-4-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]Tridec-2-en-9-yl]-2-methylpenta-2,4-dienoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. methyl (2e,4e)-5-[(1r,4s,7s,8s,9r)-7-(acetyloxy)-4-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]tridec-2-en-9-yl]-2-methylpenta-2,4-dienoate is found in Pseudolarix amabilis. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on methyl (2E,4E)-5-[(1R,4S,7S,8S,9R)-7-(acetyloxy)-4-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0¹,⁷]Tridec-2-en-9-yl]-2-methylpenta-2,4-dienoate (PMID: 36115691) (PMID: 36115690) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692) (PMID: 36115689). |
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Structure | COC(=O)C(\C)=C\C=C\[C@@]1(C)OC(=O)[C@@]23CC[C@@H]1[C@]2(CC[C@](C)(O)C=C3)OC(C)=O InChI=1S/C23H30O7/c1-15(18(25)28-5)7-6-9-21(4)17-8-10-22(19(26)30-21)13-11-20(3,27)12-14-23(17,22)29-16(2)24/h6-7,9,11,13,17,27H,8,10,12,14H2,1-5H3/b9-6+,15-7+/t17-,20+,21+,22-,23-/m0/s1 |
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Synonyms | Value | Source |
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Methyl (2E,4E)-5-[(1R,4S,7S,8S,9R)-7-(acetyloxy)-4-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0,]tridec-2-en-9-yl]-2-methylpenta-2,4-dienoic acid | Generator |
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Chemical Formula | C23H30O7 |
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Average Mass | 418.4860 Da |
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Monoisotopic Mass | 418.19915 Da |
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IUPAC Name | methyl (2E,4E)-5-[(1R,4S,7S,8S,9R)-7-(acetyloxy)-4-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-2-en-9-yl]-2-methylpenta-2,4-dienoate |
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Traditional Name | methyl (2E,4E)-5-[(1R,4S,7S,8S,9R)-7-(acetyloxy)-4-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.0^{1,7}]tridec-2-en-9-yl]-2-methylpenta-2,4-dienoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(\C)=C\C=C\[C@@]1(C)OC(=O)[C@@]23CC[C@@H]1[C@]2(CC[C@](C)(O)C=C3)OC(C)=O |
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InChI Identifier | InChI=1S/C23H30O7/c1-15(18(25)28-5)7-6-9-21(4)17-8-10-22(19(26)30-21)13-11-20(3,27)12-14-23(17,22)29-16(2)24/h6-7,9,11,13,17,27H,8,10,12,14H2,1-5H3/b9-6+,15-7+/t17-,20+,21+,22-,23-/m0/s1 |
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InChI Key | WYIMJLOGLKUJNQ-LSHKRLLPSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Prenyldaucane diterpenoid
- Tricarboxylic acid or derivatives
- Caprolactone
- Delta valerolactone
- Fatty acid ester
- Delta_valerolactone
- Oxepane
- Fatty acyl
- Oxane
- Tertiary alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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