| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 00:12:29 UTC |
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| Updated at | 2022-09-09 00:12:29 UTC |
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| NP-MRD ID | NP0276205 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 9-hydroxy-2-(2-methoxypropan-2-yl)-17-(2-methylprop-1-en-1-yl)-7,14,18-trioxahexacyclo[10.4.2.0¹,¹¹.0⁴,¹⁰.0⁶,⁸.0¹³,¹⁵]octadec-3-ene-5,16-dione |
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| Description | 9-Hydroxy-2-(2-methoxypropan-2-yl)-17-(2-methylprop-1-en-1-yl)-7,14,18-trioxahexacyclo[10.4.2.0¹,¹¹.0⁴,¹⁰.0⁶,⁸.0¹³,¹⁵]Octadec-3-ene-5,16-dione belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. 9-hydroxy-2-(2-methoxypropan-2-yl)-17-(2-methylprop-1-en-1-yl)-7,14,18-trioxahexacyclo[10.4.2.0¹,¹¹.0⁴,¹⁰.0⁶,⁸.0¹³,¹⁵]octadec-3-ene-5,16-dione is found in Panus rudis. Based on a literature review very few articles have been published on 9-hydroxy-2-(2-methoxypropan-2-yl)-17-(2-methylprop-1-en-1-yl)-7,14,18-trioxahexacyclo[10.4.2.0¹,¹¹.0⁴,¹⁰.0⁶,⁸.0¹³,¹⁵]Octadec-3-ene-5,16-dione. |
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| Structure | COC(C)(C)C1C=C2C(C3C4OC(C=C(C)C)C13C(=O)C1OC41)C(O)C1OC1C2=O InChI=1S/C23H28O7/c1-8(2)6-11-23-10(22(3,4)27-5)7-9-12(15(25)18-17(29-18)14(9)24)13(23)16(28-11)19-20(30-19)21(23)26/h6-7,10-13,15-20,25H,1-5H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C23H28O7 |
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| Average Mass | 416.4700 Da |
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| Monoisotopic Mass | 416.18350 Da |
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| IUPAC Name | 9-hydroxy-2-(2-methoxypropan-2-yl)-17-(2-methylprop-1-en-1-yl)-7,14,18-trioxahexacyclo[10.4.2.0^{1,11}.0^{4,10}.0^{6,8}.0^{13,15}]octadec-3-ene-5,16-dione |
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| Traditional Name | 9-hydroxy-2-(2-methoxypropan-2-yl)-17-(2-methylprop-1-en-1-yl)-7,14,18-trioxahexacyclo[10.4.2.0^{1,11}.0^{4,10}.0^{6,8}.0^{13,15}]octadec-3-ene-5,16-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC(C)(C)C1C=C2C(C3C4OC(C=C(C)C)C13C(=O)C1OC41)C(O)C1OC1C2=O |
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| InChI Identifier | InChI=1S/C23H28O7/c1-8(2)6-11-23-10(22(3,4)27-5)7-9-12(15(25)18-17(29-18)14(9)24)13(23)16(28-11)19-20(30-19)21(23)26/h6-7,10-13,15-20,25H,1-5H3 |
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| InChI Key | PFZFRWWDGXFULQ-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 monoterpenoids. Monoterpenoids are compounds containing a chain of two 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 | Monoterpenoids |
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| Direct Parent | Monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Monoterpenoid
- Oxepane
- Cyclic alcohol
- Tetrahydrofuran
- Ketone
- Secondary alcohol
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- 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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