| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 14:46:27 UTC |
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| Updated at | 2022-09-10 14:46:27 UTC |
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| NP-MRD ID | NP0301666 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,5r,6r,7s,13s,21r)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2r,3r)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol |
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| Description | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. (1r,5r,6r,7s,13s,21r)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2r,3r)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol is found in Dicranopteris pedata. Based on a literature review very few articles have been published on (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol. |
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| Structure | O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C4[C@@H]5[C@@H](O)[C@@](OC6=CC(O)=CC(O)=C56)(OC4=CC(O)=C13)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C45H36O19/c46-17-9-24(52)32-30(10-17)63-45(16-2-4-20(48)23(51)8-16)44(60)37(32)35-31(64-45)13-26(54)34-36(39(59)41(62-43(34)35)14-1-3-19(47)22(50)5-14)33-25(53)12-21(49)18-11-29(57)40(61-42(18)33)15-6-27(55)38(58)28(56)7-15/h1-10,12-13,29,36-37,39-41,44,46-60H,11H2/t29-,36+,37-,39-,40-,41-,44-,45+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C45H36O19 |
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| Average Mass | 880.7640 Da |
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| Monoisotopic Mass | 880.18508 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 | O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C4[C@@H]5[C@@H](O)[C@@](OC6=CC(O)=CC(O)=C56)(OC4=CC(O)=C13)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O |
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| InChI Identifier | InChI=1S/C45H36O19/c46-17-9-24(52)32-30(10-17)63-45(16-2-4-20(48)23(51)8-16)44(60)37(32)35-31(64-45)13-26(54)34-36(39(59)41(62-43(34)35)14-1-3-19(47)22(50)5-14)33-25(53)12-21(49)18-11-29(57)40(61-42(18)33)15-6-27(55)38(58)28(56)7-15/h1-10,12-13,29,36-37,39-41,44,46-60H,11H2/t29-,36+,37-,39-,40-,41-,44-,45+/m1/s1 |
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| InChI Key | DCHJAESNEKXDBL-HYUXEYTASA-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 biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | Biflavonoids and polyflavonoids |
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| Direct Parent | Biflavonoids and polyflavonoids |
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| Alternative Parents | |
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| Substituents | - B-type proanthocyanidin
- A-type proanthocyanidin
- Proanthocyanidin
- Bi- and polyflavonoid skeleton
- Epigallocatechin
- Catechin
- Pyranoflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- 3-hydroxyflavonoid
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- Flavan-3-ol
- 4'-hydroxyflavonoid
- Flavan
- Pyranochromene
- Chromane
- Benzopyran
- 1-benzopyran
- Benzenetriol
- Pyrogallol derivative
- Catechol
- Phenol
- Ketal
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Polyol
- Acetal
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- 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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