Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 02:16:09 UTC |
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Updated at | 2022-09-10 02:16:09 UTC |
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NP-MRD ID | NP0293966 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-({10-hydroxy-9-methoxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol |
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Description | 2-(Hydroxymethyl)-6-{[3,4,5-trihydroxy-6-({10-hydroxy-9-methoxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl}oxy)oxan-2-yl]methoxy}oxane-3,4,5-triol belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-({10-hydroxy-9-methoxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol is found in Eleutherine bulbosa and Sisyrinchium palmifolium. 2-(Hydroxymethyl)-6-{[3,4,5-trihydroxy-6-({10-hydroxy-9-methoxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl}oxy)oxan-2-yl]methoxy}oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C2C(O)=C3C(C)OC(C)CC3=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2=CC=C1 InChI=1S/C28H38O14/c1-10-7-13-17(11(2)39-10)21(32)18-12(5-4-6-14(18)37-3)26(13)42-28-25(36)23(34)20(31)16(41-28)9-38-27-24(35)22(33)19(30)15(8-29)40-27/h4-6,10-11,15-16,19-20,22-25,27-36H,7-9H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H38O14 |
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Average Mass | 598.5980 Da |
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Monoisotopic Mass | 598.22616 Da |
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IUPAC Name | 2-({10-hydroxy-9-methoxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol |
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Traditional Name | 2-({10-hydroxy-9-methoxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2C(O)=C3C(C)OC(C)CC3=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2=CC=C1 |
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InChI Identifier | InChI=1S/C28H38O14/c1-10-7-13-17(11(2)39-10)21(32)18-12(5-4-6-14(18)37-3)26(13)42-28-25(36)23(34)20(31)16(41-28)9-38-27-24(35)22(33)19(30)15(8-29)40-27/h4-6,10-11,15-16,19-20,22-25,27-36H,7-9H2,1-3H3 |
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InChI Key | DQADLVALMLHXPO-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Naphthopyran
- Disaccharide
- 1-naphthol
- O-glycosyl compound
- Benzopyran
- Isochromane
- Naphthalene
- 2-benzopyran
- Anisole
- Alkyl aryl ether
- Oxane
- Benzenoid
- Pyran
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Acetal
- Hydrocarbon derivative
- Alcohol
- Primary 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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