Record Information |
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Version | 1.0 |
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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. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of 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 (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840). |
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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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General References | - Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
- Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
- Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
- Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
- Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
- LOTUS database [Link]
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