Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 14:45:54 UTC |
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Updated at | 2022-09-12 14:45:54 UTC |
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NP-MRD ID | NP0329907 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1z,5s,12z)-5-hydroxy-3-isopropyl-12-methyl-7-methylidenetricyclo[7.5.1.0⁵,¹⁵]pentadeca-1(14),2,9(15),12-tetraen-4-one |
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Description | (5S,12Z)-5-hydroxy-12-methyl-7-methylidene-3-(propan-2-yl)tricyclo[7.5.1.0⁵,¹⁵]Pentadeca-1(14),2,9(15),12-tetraen-4-one belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (1z,5s,12z)-5-hydroxy-3-isopropyl-12-methyl-7-methylidenetricyclo[7.5.1.0⁵,¹⁵]pentadeca-1(14),2,9(15),12-tetraen-4-one is found in Salvia candidissima. Based on a literature review very few articles have been published on (5S,12Z)-5-hydroxy-12-methyl-7-methylidene-3-(propan-2-yl)tricyclo[7.5.1.0⁵,¹⁵]Pentadeca-1(14),2,9(15),12-tetraen-4-one. |
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Structure | CC(C)C1=C\C2=C\C=C(C)/CCC3=C2[C@@](O)(CC(=C)C3)C1=O InChI=1S/C20H24O2/c1-12(2)17-10-16-8-6-13(3)5-7-15-9-14(4)11-20(22,18(15)16)19(17)21/h6,8,10,12,22H,4-5,7,9,11H2,1-3H3/b13-6-,16-8-/t20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H24O2 |
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Average Mass | 296.4100 Da |
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Monoisotopic Mass | 296.17763 Da |
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IUPAC Name | (5S,12Z)-5-hydroxy-12-methyl-7-methylidene-3-(propan-2-yl)tricyclo[7.5.1.0^{5,15}]pentadeca-1(14),2,9(15),12-tetraen-4-one |
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Traditional Name | (5S,12Z)-5-hydroxy-3-isopropyl-12-methyl-7-methylidenetricyclo[7.5.1.0^{5,15}]pentadeca-1(14),2,9(15),12-tetraen-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C\C2=C\C=C(C)/CCC3=C2[C@@](O)(CC(=C)C3)C1=O |
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InChI Identifier | InChI=1S/C20H24O2/c1-12(2)17-10-16-8-6-13(3)5-7-15-9-14(4)11-20(22,18(15)16)19(17)21/h6,8,10,12,22H,4-5,7,9,11H2,1-3H3/b13-6-,16-8-/t20-/m0/s1 |
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InChI Key | ZIVKXPOGSKSQTF-DOBJVIKBSA-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Tertiary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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