| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 16:47:06 UTC |
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| Updated at | 2022-04-28 16:47:06 UTC |
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| NP-MRD ID | NP0071404 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Kikkanol C |
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| Description | Kikkanol C belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. (+)-Kikkanol C is found in Chrysanthemum indicum . Based on a literature review very few articles have been published on Kikkanol C. |
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| Structure | CC(C)[C@@H]1C[C@H]2C(C=O)=CCC[C@]2(C)[C@H](O)[C@@H]1O InChI=1S/C15H24O3/c1-9(2)11-7-12-10(8-16)5-4-6-15(12,3)14(18)13(11)17/h5,8-9,11-14,17-18H,4,6-7H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H24O3 |
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| Average Mass | 252.3540 Da |
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| Monoisotopic Mass | 252.17254 Da |
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| IUPAC Name | (4aS,5S,6R,7S,8aR)-5,6-dihydroxy-4a-methyl-7-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde |
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| Traditional Name | (4aS,5S,6R,7S,8aR)-5,6-dihydroxy-7-isopropyl-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carbaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)[C@@H]1C[C@H]2C(C=O)=CCC[C@]2(C)[C@H](O)[C@@H]1O |
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| InChI Identifier | InChI=1S/C15H24O3/c1-9(2)11-7-12-10(8-16)5-4-6-15(12,3)14(18)13(11)17/h5,8-9,11-14,17-18H,4,6-7H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1 |
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| InChI Key | KAQCTOHOWHIWCT-AHDPXTMNSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane 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 | Sesquiterpenoids |
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| Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Cyclic alcohol
- Secondary alcohol
- 1,2-diol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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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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