Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:10:45 UTC |
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Updated at | 2022-09-07 21:10:45 UTC |
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NP-MRD ID | NP0256374 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[2-(6-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl)ethyl]-5h-furan-2-one |
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Description | 4-[2-(6-{[6-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl)ethyl]-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 4-[2-(6-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl)ethyl]-5h-furan-2-one is found in Casearia sylvestris. 4-[2-(6-{[6-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl)ethyl]-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CCC2(C)C(CCC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2=C)C1(C)CCC1=CC(=O)OC1 InChI=1S/C31H48O12/c1-16-7-9-30(4)17(2)19(5-6-21(30)29(16,3)10-8-18-11-22(33)39-12-18)42-27-25(36)24(35)23(34)20(43-27)13-40-28-26(37)31(38,14-32)15-41-28/h11,16,19-21,23-28,32,34-38H,2,5-10,12-15H2,1,3-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C31H48O12 |
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Average Mass | 612.7130 Da |
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Monoisotopic Mass | 612.31458 Da |
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IUPAC Name | 4-[2-(6-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl)ethyl]-2,5-dihydrofuran-2-one |
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Traditional Name | 4-[2-(6-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl)ethyl]-5H-furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2(C)C(CCC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2=C)C1(C)CCC1=CC(=O)OC1 |
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InChI Identifier | InChI=1S/C31H48O12/c1-16-7-9-30(4)17(2)19(5-6-21(30)29(16,3)10-8-18-11-22(33)39-12-18)42-27-25(36)24(35)23(34)20(43-27)13-40-28-26(37)31(38,14-32)15-41-28/h11,16,19-21,23-28,32,34-38H,2,5-10,12-15H2,1,3-4H3 |
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InChI Key | UKQPKSUMKQCUJM-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
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- 2-furanone
- Oxane
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Primary alcohol
- Organooxygen compound
- 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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