| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:26:08 UTC |
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| Updated at | 2022-09-12 15:26:08 UTC |
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| NP-MRD ID | NP0330261 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-{[2-({5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Description | 2-{[2-({5-[2-(Furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 2-{[2-({5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Phlomoides betonicoides. Based on a literature review very few articles have been published on 2-{[2-({5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol. |
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| Structure | CC1OC(OC2CCC3(C)C(CCC(C)=C3CCC3=COC=C3)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C32H50O11/c1-16-6-9-21-31(3,4)22(10-12-32(21,5)19(16)8-7-18-11-13-39-15-18)42-30-28(26(37)23(34)17(2)40-30)43-29-27(38)25(36)24(35)20(14-33)41-29/h11,13,15,17,20-30,33-38H,6-10,12,14H2,1-5H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C32H50O11 |
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| Average Mass | 610.7410 Da |
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| Monoisotopic Mass | 610.33531 Da |
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| IUPAC Name | 2-{[2-({5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | 2-{[2-({5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| CAS Registry Number | Not Available |
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| SMILES | CC1OC(OC2CCC3(C)C(CCC(C)=C3CCC3=COC=C3)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O |
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| InChI Identifier | InChI=1S/C32H50O11/c1-16-6-9-21-31(3,4)22(10-12-32(21,5)19(16)8-7-18-11-13-39-15-18)42-30-28(26(37)23(34)17(2)40-30)43-29-27(38)25(36)24(35)20(14-33)41-29/h11,13,15,17,20-30,33-38H,6-10,12,14H2,1-5H3 |
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| InChI Key | ALWVUHVDXFJMFP-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
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Furan
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- 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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