Record Information |
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Version | 2.0 |
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Created at | 2020-12-09 06:28:22 UTC |
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Updated at | 2021-07-15 17:02:01 UTC |
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NP-MRD ID | NP0009002 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7α,10α-dihydroxy-1β-methoxyeremophil-11(13)-en-12,8β-olide |
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Provided By | NPAtlas |
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Description | CHEMBL1099250 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 7α,10α-dihydroxy-1β-methoxyeremophil-11(13)-en-12,8β-olide is found in Xylaria. Based on a literature review very few articles have been published on CHEMBL1099250. |
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Structure | [H]O[C@@]12C(=C([H])[H])C(=O)O[C@]1([H])C([H])([H])[C@]1(O[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1(C([H])([H])[H])C2([H])[H] InChI=1S/C16H24O5/c1-9-5-6-11(20-4)16(19)7-12-15(18,8-14(9,16)3)10(2)13(17)21-12/h9,11-12,18-19H,2,5-8H2,1,3-4H3/t9-,11+,12+,14+,15-,16-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H24O5 |
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Average Mass | 296.3630 Da |
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Monoisotopic Mass | 296.16237 Da |
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IUPAC Name | (3aS,4aR,5S,8R,8aR,9aR)-3a,8a-dihydroxy-8-methoxy-4a,5-dimethyl-3-methylidene-dodecahydronaphtho[2,3-b]furan-2-one |
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Traditional Name | (3aS,4aR,5S,8R,8aR,9aR)-3a,8a-dihydroxy-8-methoxy-4a,5-dimethyl-3-methylidene-hexahydro-4H-naphtho[2,3-b]furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1CC[C@H](C)[C@@]2(C)C[C@@]3(O)[C@@H](C[C@]12O)OC(=O)C3=C |
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InChI Identifier | InChI=1S/C16H24O5/c1-9-5-6-11(20-4)16(19)7-12-15(18,8-14(9,16)3)10(2)13(17)21-12/h9,11-12,18-19H,2,5-8H2,1,3-4H3/t9-,11+,12+,14+,15-,16-/m0/s1 |
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InChI Key | BWYFZWWPWDWCAY-HFTAAXPDSA-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 | Species Name | Source | Reference |
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Xylaria | NPAtlas | |
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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
- Eremophilanolide or secoeremophilanolide
- Sesquiterpenoid
- Naphthofuran
- Gamma butyrolactone
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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