Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 04:46:43 UTC |
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Updated at | 2022-09-05 04:46:43 UTC |
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NP-MRD ID | NP0207966 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,7r,9r,10s,12r,13s)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.0³,⁷.0¹⁰,¹²]tridec-3-en-5-one |
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Description | (1S,7R,9R,10S,12R,13S)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.0³,⁷.0¹⁰,¹²]Tridec-3-en-5-one belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. (1s,7r,9r,10s,12r,13s)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.0³,⁷.0¹⁰,¹²]tridec-3-en-5-one is found in Chloranthus japonicus. Based on a literature review very few articles have been published on (1S,7R,9R,10S,12R,13S)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.0³,⁷.0¹⁰,¹²]Tridec-3-en-5-one. |
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Structure | CC1=C2C[C@H]3[C@](C)(C[C@H]2OC1=O)[C@H]1C[C@H]1[C@@]3(O)CO InChI=1S/C15H20O4/c1-7-8-3-12-14(2,5-11(8)19-13(7)17)9-4-10(9)15(12,18)6-16/h9-12,16,18H,3-6H2,1-2H3/t9-,10+,11+,12-,14+,15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC1=C2C[C@H]3[C@](C)(C[C@H]2OC1=O)[C@H]1C[C@H]1[C@@]3(O)CO |
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InChI Identifier | InChI=1S/C15H20O4/c1-7-8-3-12-14(2,5-11(8)19-13(7)17)9-4-10(9)15(12,18)6-16/h9-12,16,18H,3-6H2,1-2H3/t9-,10+,11+,12-,14+,15-/m0/s1 |
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InChI Key | QKAOLXBSWUJRPA-XGTBMDPHSA-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 eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. |
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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 | Eudesmanolides, secoeudesmanolides, and derivatives |
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Alternative Parents | |
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Substituents | - Eudesmanolide
- Sesquiterpenoid
- Naphthofuran
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Tertiary alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- 1,2-diol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- 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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