| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 08:07:10 UTC |
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| Updated at | 2022-04-28 08:07:10 UTC |
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| NP-MRD ID | NP0063776 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [4,6''-Biflavan]-3,3',3'',3''',4',4''',5',5'',7,7''-decol |
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| Description | (2S,3S)-6-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 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''. [4,6''-Biflavan]-3,3',3'',3''',4',4''',5',5'',7,7''-decol is found in Acacia baileyana, Acacia binervata, Acacia calamifolia, Acacia cardiophylla, Acacia chrysotricha, Acacia cultriformis, Acacia dealbata, Acacia deanei, Acacia elata, Acacia leucoclada, Acacia mabellae, Acacia mearnsii , Acacia oshanesii, Acacia parramattensis, Acacia silvestris, Acacia terminalis, Acacia trachyphloia and Acacia vestita. Based on a literature review very few articles have been published on (2S,3S)-6-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol. |
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| Structure | O[C@H]1CC2=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC=C13)C1=CC(O)=C(O)C(O)=C1)=C2O InChI=1S/C30H26O12/c31-13-2-3-14-22(8-13)42-30(12-6-19(35)27(39)20(36)7-12)28(40)24(14)25-18(34)10-23-15(26(25)38)9-21(37)29(41-23)11-1-4-16(32)17(33)5-11/h1-8,10,21,24,28-40H,9H2/t21-,24-,28-,29-,30+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H26O12 |
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| Average Mass | 578.5260 Da |
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| Monoisotopic Mass | 578.14243 Da |
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| IUPAC Name | (2S,3S)-6-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
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| Traditional Name | (2S,3S)-6-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
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| CAS Registry Number | Not Available |
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| SMILES | O[C@H]1CC2=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC=C13)C1=CC(O)=C(O)C(O)=C1)=C2O |
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| InChI Identifier | InChI=1S/C30H26O12/c31-13-2-3-14-22(8-13)42-30(12-6-19(35)27(39)20(36)7-12)28(40)24(14)25-18(34)10-23-15(26(25)38)9-21(37)29(41-23)11-1-4-16(32)17(33)5-11/h1-8,10,21,24,28-40H,9H2/t21-,24-,28-,29-,30+/m0/s1 |
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| InChI Key | ZZQWVIIANPZUFQ-GZTQRNASSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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
- Proanthocyanidin
- Bi- and polyflavonoid skeleton
- Catechin
- Hydroxyflavonoid
- Flavan-3-ol
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Flavan
- 1-benzopyran
- Benzopyran
- Chromane
- Pyrogallol derivative
- Benzenetriol
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- 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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