| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 23:47:34 UTC |
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| Updated at | 2022-09-09 23:47:34 UTC |
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| NP-MRD ID | NP0292320 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1e,4r,6s,9r,13r,15r)-15-hydroxy-5,5,9-trimethyl-14-methylidene-10-oxotricyclo[11.2.1.0⁴,⁹]hexadec-1-en-6-yl acetate |
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| Description | Rabdohakusin belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. (1e,4r,6s,9r,13r,15r)-15-hydroxy-5,5,9-trimethyl-14-methylidene-10-oxotricyclo[11.2.1.0⁴,⁹]hexadec-1-en-6-yl acetate is found in Isodon umbrosus. Based on a literature review very few articles have been published on Rabdohakusin. |
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| Structure | CC(=O)O[C@H]1CC[C@]2(C)[C@H](C\C=C3/C[C@@H](CCC2=O)C(=C)[C@@H]3O)C1(C)C InChI=1S/C22H32O4/c1-13-15-7-9-18(24)22(5)11-10-19(26-14(2)23)21(3,4)17(22)8-6-16(12-15)20(13)25/h6,15,17,19-20,25H,1,7-12H2,2-5H3/b16-6+/t15-,17-,19+,20+,22-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C22H32O4 |
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| Average Mass | 360.4940 Da |
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| Monoisotopic Mass | 360.23006 Da |
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| IUPAC Name | (4R,6S,9R,13R,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-10-oxotricyclo[11.2.1.0^{4,9}]hexadec-1-en-6-yl acetate |
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| Traditional Name | (4R,6S,9R,13R,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-10-oxotricyclo[11.2.1.0^{4,9}]hexadec-1-en-6-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]1CC[C@]2(C)[C@H](C\C=C3/C[C@@H](CCC2=O)C(=C)[C@@H]3O)C1(C)C |
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| InChI Identifier | InChI=1S/C22H32O4/c1-13-15-7-9-18(24)22(5)11-10-19(26-14(2)23)21(3,4)17(22)8-6-16(12-15)20(13)25/h6,15,17,19-20,25H,1,7-12H2,2-5H3/b16-6+/t15-,17-,19+,20+,22-/m1/s1 |
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| InChI Key | IPUDZZWUQYMIAT-SMERIXPCSA-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 cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. |
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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 | Alcohols and polyols |
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| Direct Parent | Cyclic alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Cyclic alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- 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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