| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 09:22:48 UTC |
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| Updated at | 2022-09-07 09:22:48 UTC |
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| NP-MRD ID | NP0247501 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-{[5-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-7-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol |
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| Description | 2-{[5-(7-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-9-methoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-7-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 2-{[5-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-7-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is found in Conoideocrella luteorostrata. Based on a literature review very few articles have been published on 2-{[5-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-9-methoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-7-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol. |
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| Structure | COC1C(CO)OC(OC2=CC3=C(C4=C(COC(C)C4)C(O)=C3C(OC)=C2)C2=C3CC(C)OCC3=C(O)C3=C(OC)C=C(OC4OC(CO)C(OC)C(O)C4O)C=C23)C(O)C1O InChI=1S/C44H54O18/c1-17-7-21-25(15-57-17)35(47)33-23(9-19(11-27(33)53-3)59-43-39(51)37(49)41(55-5)29(13-45)61-43)31(21)32-22-8-18(2)58-16-26(22)36(48)34-24(32)10-20(12-28(34)54-4)60-44-40(52)38(50)42(56-6)30(14-46)62-44/h9-12,17-18,29-30,37-52H,7-8,13-16H2,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C44H54O18 |
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| Average Mass | 870.8980 Da |
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| Monoisotopic Mass | 870.33101 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | COC1C(CO)OC(OC2=CC3=C(C4=C(COC(C)C4)C(O)=C3C(OC)=C2)C2=C3CC(C)OCC3=C(O)C3=C(OC)C=C(OC4OC(CO)C(OC)C(O)C4O)C=C23)C(O)C1O |
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| InChI Identifier | InChI=1S/C44H54O18/c1-17-7-21-25(15-57-17)35(47)33-23(9-19(11-27(33)53-3)59-43-39(51)37(49)41(55-5)29(13-45)61-43)31(21)32-22-8-18(2)58-16-26(22)36(48)34-24(32)10-20(12-28(34)54-4)60-44-40(52)38(50)42(56-6)30(14-46)62-44/h9-12,17-18,29-30,37-52H,7-8,13-16H2,1-6H3 |
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| InChI Key | ZISVHQQMROKAEL-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 lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Lignan glycosides |
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| Sub Class | Not Available |
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| Direct Parent | Lignan glycosides |
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| Alternative Parents | |
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| Substituents | - Lignan glycoside
- Arylnaphthalene lignan skeleton
- Phenolic glycoside
- Naphthopyran
- Biphenol
- O-glycosyl compound
- 1-naphthol
- Glycosyl compound
- 2-benzopyran
- Naphthalene
- Isochromane
- Benzopyran
- Anisole
- Alkyl aryl ether
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen 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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