Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 22:04:45 UTC |
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Updated at | 2022-09-04 22:04:46 UTC |
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NP-MRD ID | NP0202788 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3r,5s,6r,8r,10s,15s,16s)-10-hydroxy-3-isopropyl-14,14,17-trimethyl-6-(2-methylprop-1-en-1-yl)-4-oxahexacyclo[14.3.1.1⁵,⁸.0¹,⁸.0³,⁵.0¹⁰,¹⁵]henicos-17-ene-2,21-dione |
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Description | Isoperadione belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. (1s,3r,5s,6r,8r,10s,15s,16s)-10-hydroxy-3-isopropyl-14,14,17-trimethyl-6-(2-methylprop-1-en-1-yl)-4-oxahexacyclo[14.3.1.1⁵,⁸.0¹,⁸.0³,⁵.0¹⁰,¹⁵]henicos-17-ene-2,21-dione is found in Salvia bucharica. Based on a literature review very few articles have been published on Isoperadione. |
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Structure | CC(C)[C@@]12O[C@@]11[C@H](C[C@]3(C[C@@]4(O)CCCC(C)(C)[C@@H]4[C@@H]4C[C@]3(CC=C4C)C2=O)C1=O)C=C(C)C InChI=1S/C30H42O4/c1-17(2)13-20-14-27-16-28(33)11-8-10-25(6,7)22(28)21-15-26(27,12-9-19(21)5)23(31)29(18(3)4)30(20,34-29)24(27)32/h9,13,18,20-22,33H,8,10-12,14-16H2,1-7H3/t20-,21+,22-,26+,27-,28-,29-,30+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H42O4 |
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Average Mass | 466.6620 Da |
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Monoisotopic Mass | 466.30831 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 | CC(C)[C@@]12O[C@@]11[C@H](C[C@]3(C[C@@]4(O)CCCC(C)(C)[C@@H]4[C@@H]4C[C@]3(CC=C4C)C2=O)C1=O)C=C(C)C |
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InChI Identifier | InChI=1S/C30H42O4/c1-17(2)13-20-14-27-16-28(33)11-8-10-25(6,7)22(28)21-15-26(27,12-9-19(21)5)23(31)29(18(3)4)30(20,34-29)24(27)32/h9,13,18,20-22,33H,8,10-12,14-16H2,1-7H3/t20-,21+,22-,26+,27-,28-,29-,30+/m0/s1 |
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InChI Key | YNOSWMBOMJTLHL-YSYMETDRSA-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
- Tertiary alcohol
- Cyclic alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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