Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 10:37:53 UTC |
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Updated at | 2022-09-10 10:37:53 UTC |
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NP-MRD ID | NP0299030 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(4,5-dihydroxy-6-{[4-(5-hydroxy-3-methylpent-3-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
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Description | {6-[(4,5-Dihydroxy-6-{[4-(5-hydroxy-3-methylpent-3-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. {6-[(4,5-dihydroxy-6-{[4-(5-hydroxy-3-methylpent-3-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is found in Dicranopteris linearis. {6-[(4,5-Dihydroxy-6-{[4-(5-hydroxy-3-methylpent-3-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(OC2OC(C)C(OC3OC(COC(C)=O)C(O)C(O)C3O)C(O)C2O)C2(C)C(CCC=C2C)C1(C)CCC(C)=CCO InChI=1S/C34H56O12/c1-17(12-14-35)11-13-33(6)19(3)15-24(34(7)18(2)9-8-10-23(33)34)45-31-29(41)27(39)30(20(4)43-31)46-32-28(40)26(38)25(37)22(44-32)16-42-21(5)36/h9,12,19-20,22-32,35,37-41H,8,10-11,13-16H2,1-7H3 |
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Synonyms | Value | Source |
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{6-[(4,5-dihydroxy-6-{[4-(5-hydroxy-3-methylpent-3-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C34H56O12 |
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Average Mass | 656.8100 Da |
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Monoisotopic Mass | 656.37718 Da |
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IUPAC Name | {6-[(4,5-dihydroxy-6-{[4-(5-hydroxy-3-methylpent-3-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
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Traditional Name | {6-[(4,5-dihydroxy-6-{[4-(5-hydroxy-3-methylpent-3-en-1-yl)-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy}-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(OC2OC(C)C(OC3OC(COC(C)=O)C(O)C(O)C3O)C(O)C2O)C2(C)C(CCC=C2C)C1(C)CCC(C)=CCO |
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InChI Identifier | InChI=1S/C34H56O12/c1-17(12-14-35)11-13-33(6)19(3)15-24(34(7)18(2)9-8-10-23(33)34)45-31-29(41)27(39)30(20(4)43-31)46-32-28(40)26(38)25(37)22(44-32)16-42-21(5)36/h9,12,19-20,22-32,35,37-41H,8,10-11,13-16H2,1-7H3 |
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InChI Key | DWPUNHOAXLOGHJ-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
- Diterpenoid
- Clerodane diterpenoid
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty alcohol
- Oxane
- Fatty acyl
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- 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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