| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 10:38:04 UTC |
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| Updated at | 2022-09-09 10:38:04 UTC |
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| NP-MRD ID | NP0283391 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r)-1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-1,5-bis(3-methylbut-2-en-1-yl)xanthene-2,9-dione |
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| Description | (1R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-1,5-bis(3-methylbut-2-en-1-yl)-2,9-dihydro-1H-xanthene-2,9-dione belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. (1r)-1-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-1,5-bis(3-methylbut-2-en-1-yl)xanthene-2,9-dione is found in Hypericum monogynum. Based on a literature review very few articles have been published on (1R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-1,5-bis(3-methylbut-2-en-1-yl)-2,9-dihydro-1H-xanthene-2,9-dione. |
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| Structure | CC(C)=CCC\C(C)=C\C[C@@]1(CC=C(C)C)C(=O)C(O)=CC2=C1C(=O)C1=C(O)C=C(O)C(CC=C(C)C)=C1O2 InChI=1S/C33H40O6/c1-19(2)9-8-10-22(7)14-16-33(15-13-21(5)6)29-27(18-26(36)32(33)38)39-31-23(12-11-20(3)4)24(34)17-25(35)28(31)30(29)37/h9,11,13-14,17-18,34-36H,8,10,12,15-16H2,1-7H3/b22-14+/t33-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C33H40O6 |
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| Average Mass | 532.6770 Da |
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| Monoisotopic Mass | 532.28249 Da |
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| IUPAC Name | (1R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-1,5-bis(3-methylbut-2-en-1-yl)-2,9-dihydro-1H-xanthene-2,9-dione |
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| Traditional Name | (1R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-1,5-bis(3-methylbut-2-en-1-yl)xanthene-2,9-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCC\C(C)=C\C[C@@]1(CC=C(C)C)C(=O)C(O)=CC2=C1C(=O)C1=C(O)C=C(O)C(CC=C(C)C)=C1O2 |
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| InChI Identifier | InChI=1S/C33H40O6/c1-19(2)9-8-10-22(7)14-16-33(15-13-21(5)6)29-27(18-26(36)32(33)38)39-31-23(12-11-20(3)4)24(34)17-25(35)28(31)30(29)37/h9,11,13-14,17-18,34-36H,8,10,12,15-16H2,1-7H3/b22-14+/t33-/m1/s1 |
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| InChI Key | QBMHDVXSRMSJMY-ALVANARCSA-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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 1-benzopyrans |
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| Direct Parent | Xanthones |
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| Alternative Parents | |
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| Substituents | - Xanthone
- Chromone
- Aromatic monoterpenoid
- Monoterpenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Ketone
- Cyclic ketone
- Polyol
- Enol
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- 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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