Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 04:55:03 UTC |
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Updated at | 2022-04-28 04:55:03 UTC |
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NP-MRD ID | NP0059704 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Geranin D |
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Description | (1R,7S,15R,19R,26R,27R,31R,32R)-7,19,27-tris(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]Dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol 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''. (+)-Geranin D is found in Geranium niveum. Based on a literature review very few articles have been published on (1R,7S,15R,19R,26R,27R,31R,32R)-7,19,27-tris(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]Dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol. |
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Structure | O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C1=C(O[C@@]3(OC4=C([C@H]1[C@H]3O)C(O)=CC1=C4[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C=C2O InChI=1S/C45H34O15/c46-21-7-1-18(2-8-21)39-29(53)15-25-26(50)16-31-35(40(25)56-39)38-34-28(52)17-32-36(41(34)60-45(59-31,43(38)55)20-5-11-23(48)12-6-20)37-33-27(51)13-24(49)14-30(33)57-44(58-32,42(37)54)19-3-9-22(47)10-4-19/h1-14,16-17,29,37-39,42-43,46-55H,15H2/t29-,37-,38-,39-,42-,43-,44+,45-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C45H34O15 |
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Average Mass | 814.7520 Da |
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Monoisotopic Mass | 814.18977 Da |
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IUPAC Name | (1R,7S,15R,19R,26R,27R,31R,32R)-7,19,27-tris(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1^{7,15}.0^{2,17}.0^{5,16}.0^{9,14}.0^{21,30}.0^{24,29}]dotriaconta-2(17),3,5(16),9(14),10,12,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol |
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Traditional Name | (1R,7S,15R,19R,26R,27R,31R,32R)-7,19,27-tris(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1^{7,15}.0^{2,17}.0^{5,16}.0^{9,14}.0^{21,30}.0^{24,29}]dotriaconta-2(17),3,5(16),9(14),10,12,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol |
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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=C1)C1=C(O[C@@]3(OC4=C([C@H]1[C@H]3O)C(O)=CC1=C4[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C=C2O |
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InChI Identifier | InChI=1S/C45H34O15/c46-21-7-1-18(2-8-21)39-29(53)15-25-26(50)16-31-35(40(25)56-39)38-34-28(52)17-32-36(41(34)60-45(59-31,43(38)55)20-5-11-23(48)12-6-20)37-33-27(51)13-24(49)14-30(33)57-44(58-32,42(37)54)19-3-9-22(47)10-4-19/h1-14,16-17,29,37-39,42-43,46-55H,15H2/t29-,37-,38-,39-,42-,43-,44+,45-/m1/s1 |
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InChI Key | MMBACJOZVSORQJ-ZZPAFUJCSA-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 | - A-type proanthocyanidin
- Proanthocyanidin
- Bi- and polyflavonoid skeleton
- Pyranoflavonoid
- Hydroxyflavonoid
- Flavan-3-ol
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3-hydroxyflavonoid
- Flavan
- Pyranochromene
- 1-benzopyran
- Benzopyran
- Chromane
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Acetal
- 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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