Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:48:21 UTC |
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Updated at | 2022-09-10 01:48:21 UTC |
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NP-MRD ID | NP0293672 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-hydroxy-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0²,¹⁰.0⁵,⁹]pentadeca-6,8,13-triene-13-carbaldehyde |
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Description | 1-Hydroxy-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0²,¹⁰.0⁵,⁹]Pentadeca-6,8,13-triene-13-carbaldehyde belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 1-hydroxy-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0²,¹⁰.0⁵,⁹]pentadeca-6,8,13-triene-13-carbaldehyde is found in Cyathus helenae. Based on a literature review very few articles have been published on 1-hydroxy-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0²,¹⁰.0⁵,⁹]Pentadeca-6,8,13-triene-13-carbaldehyde. |
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Structure | CC(C)C1=C2C3CC4OC(O)(C=C4C=O)C3(C)CCC2(C)C=C1 InChI=1S/C20H26O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h5-6,10-12,15-16,22H,7-9H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O3 |
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Average Mass | 314.4250 Da |
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Monoisotopic Mass | 314.18819 Da |
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IUPAC Name | 1-hydroxy-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-6,8,13-triene-13-carbaldehyde |
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Traditional Name | 1-hydroxy-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-6,8,13-triene-13-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C2C3CC4OC(O)(C=C4C=O)C3(C)CCC2(C)C=C1 |
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InChI Identifier | InChI=1S/C20H26O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h5-6,10-12,15-16,22H,7-9H2,1-4H3 |
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InChI Key | ZFSZXTDXLOPTHF-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Oxane
- Dihydrofuran
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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