Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 03:44:06 UTC |
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Updated at | 2022-04-28 03:44:06 UTC |
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NP-MRD ID | NP0058373 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Herbolide F |
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Description | (3S,3aS,5S,9S,11aR)-5,9-dihydroxy-3,10-dimethyl-6-methylidene-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (+)-Herbolide F is found in Artemisia herba alba and Artemisia herba-alba . Based on a literature review very few articles have been published on (3S,3aS,5S,9S,11aR)-5,9-dihydroxy-3,10-dimethyl-6-methylidene-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one. |
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Structure | C[C@H]1[C@@H]2C[C@H](O)C(=C)CC[C@H](O)\C(C)=C\[C@@H]2OC1=O InChI=1S/C15H22O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h6,10-14,16-17H,1,4-5,7H2,2-3H3/b9-6+/t10-,11-,12-,13-,14-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H22O4 |
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Average Mass | 266.3370 Da |
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Monoisotopic Mass | 266.15181 Da |
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IUPAC Name | (3S,3aS,5S,9S,11aR)-5,9-dihydroxy-3,10-dimethyl-6-methylidene-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one |
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Traditional Name | (3S,3aS,5S,9S,11aR)-5,9-dihydroxy-3,10-dimethyl-6-methylidene-3H,3aH,4H,5H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1[C@@H]2C[C@H](O)C(=C)CC[C@H](O)\C(C)=C\[C@@H]2OC1=O |
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InChI Identifier | InChI=1S/C15H22O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h6,10-14,16-17H,1,4-5,7H2,2-3H3/b9-6+/t10-,11-,12-,13-,14-/m0/s1 |
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InChI Key | VROLYSQPOBJAOX-KYKSVKERSA-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Gamma butyrolactone
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- 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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