| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 16:46:17 UTC |
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| Updated at | 2022-04-28 16:46:17 UTC |
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| NP-MRD ID | NP0071388 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Kankanol |
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| Description | Kankanol belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. (+)-Kankanol is found in Cistanche tubulosa . (+)-Kankanol was first documented in 2006 (PMID: 16651763). Based on a literature review very few articles have been published on Kankanol. |
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| Structure | O[C@@H]1C[C@@H]2C[C@@H](Cl)O[C@@H]3OC[C@@]1(O)[C@H]23 InChI=1S/C9H13ClO4/c10-6-2-4-1-5(11)9(12)3-13-8(14-6)7(4)9/h4-8,11-12H,1-3H2/t4-,5-,6+,7-,8+,9+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C9H13ClO4 |
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| Average Mass | 220.6500 Da |
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| Monoisotopic Mass | 220.05024 Da |
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| IUPAC Name | (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecane-4,5-diol |
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| Traditional Name | (1S,4S,5R,7R,9R,11S)-9-chloro-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecane-4,5-diol |
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| CAS Registry Number | Not Available |
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| SMILES | O[C@@H]1C[C@@H]2C[C@@H](Cl)O[C@@H]3OC[C@@]1(O)[C@H]23 |
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| InChI Identifier | InChI=1S/C9H13ClO4/c10-6-2-4-1-5(11)9(12)3-13-8(14-6)7(4)9/h4-8,11-12H,1-3H2/t4-,5-,6+,7-,8+,9+/m1/s1 |
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| InChI Key | XNCBYWDPTVQQQZ-ZLSXHNQQSA-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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
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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 | Iridoids and derivatives |
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| Alternative Parents | |
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| Substituents | - Iridoid-skeleton
- Furopyran
- Pyran
- Oxane
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Furan
- 1,2-diol
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Alkyl halide
- Alkyl chloride
- Alcohol
- Hydrocarbon derivative
- 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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