Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:45:46 UTC |
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Updated at | 2022-09-09 22:45:46 UTC |
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NP-MRD ID | NP0291605 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-[2-(furan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-7,8-dimethyl-1h,5h,6h,6ah,8h,10h-naphtho[4,4a-c]furan-3,9-dione |
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Description | 7-[2-(Furan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-7,8-dimethyl-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-3,9-dione belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 7-[2-(furan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-7,8-dimethyl-1h,5h,6h,6ah,8h,10h-naphtho[4,4a-c]furan-3,9-dione is found in Aster verticillatus. 7-[2-(Furan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-7,8-dimethyl-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-3,9-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C(=O)CC23COC(=O)C2=CCCC3C1(C)CC(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1 InChI=1S/C26H34O10/c1-13-16(28)8-26-12-34-23(32)15(26)4-3-5-19(26)25(13,2)9-17(14-6-7-33-11-14)35-24-22(31)21(30)20(29)18(10-27)36-24/h4,6-7,11,13,17-22,24,27,29-31H,3,5,8-10,12H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H34O10 |
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Average Mass | 506.5480 Da |
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Monoisotopic Mass | 506.21520 Da |
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IUPAC Name | 7-[2-(furan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-7,8-dimethyl-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-3,9-dione |
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Traditional Name | 7-[2-(furan-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-7,8-dimethyl-1H,5H,6H,6aH,8H,10H-naphtho[4,4a-c]furan-3,9-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1C(=O)CC23COC(=O)C2=CCCC3C1(C)CC(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C26H34O10/c1-13-16(28)8-26-12-34-23(32)15(26)4-3-5-19(26)25(13,2)9-17(14-6-7-33-11-14)35-24-22(31)21(30)20(29)18(10-27)36-24/h4,6-7,11,13,17-22,24,27,29-31H,3,5,8-10,12H2,1-2H3 |
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InChI Key | BPNJGIBXRXBYNR-UHFFFAOYSA-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 glycosides |
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Direct Parent | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Diterpene lactone
- Diterpenoid
- Clerodane diterpenoid
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Naphthofuran
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acyl
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Heteroaromatic compound
- Furan
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Lactone
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Alcohol
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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