Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 18:56:44 UTC |
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Updated at | 2022-09-08 18:56:44 UTC |
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NP-MRD ID | NP0272354 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,15s,23s)-6,11-dihydroxy-5,9-dimethoxy-22-oxahexacyclo[10.10.2.0²,⁷.0⁸,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-2,4,6,8,10,12(24),16,18,20-nonaen-13-one |
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Description | Ohioensin E belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. (1r,15s,23s)-6,11-dihydroxy-5,9-dimethoxy-22-oxahexacyclo[10.10.2.0²,⁷.0⁸,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-2,4,6,8,10,12(24),16,18,20-nonaen-13-one is found in Polytrichastrum ohioense. Based on a literature review very few articles have been published on ohioensin E. |
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Structure | COC1=CC=C2[C@@H]3OC4=CC=CC=C4[C@H]4CC(=O)C5=C([C@@H]34)C(=C(OC)C=C5O)C2=C1O InChI=1S/C25H20O6/c1-29-17-8-7-12-19(24(17)28)22-18(30-2)10-15(27)21-14(26)9-13-11-5-3-4-6-16(11)31-25(12)20(13)23(21)22/h3-8,10,13,20,25,27-28H,9H2,1-2H3/t13-,20+,25+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H20O6 |
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Average Mass | 416.4290 Da |
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Monoisotopic Mass | 416.12599 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 | COC1=CC=C2[C@@H]3OC4=CC=CC=C4[C@H]4CC(=O)C5=C([C@@H]34)C(=C(OC)C=C5O)C2=C1O |
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InChI Identifier | InChI=1S/C25H20O6/c1-29-17-8-7-12-19(24(17)28)22-18(30-2)10-15(27)21-14(26)9-13-11-5-3-4-6-16(11)31-25(12)20(13)23(21)22/h3-8,10,13,20,25,27-28H,9H2,1-2H3/t13-,20+,25+/m1/s1 |
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InChI Key | UFSFBNPOCJFHOB-NXPBYULISA-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 isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavans |
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Direct Parent | Isoflavans |
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Alternative Parents | |
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Substituents | - Isoflavan
- Naphthopyran
- Phenanthrene
- Xanthene
- Dibenzopyran
- 1-naphthol
- Tetralin
- 1-benzopyran
- Naphthalene
- Chromane
- Benzopyran
- Aryl ketone
- Aryl alkyl ketone
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Pyran
- Vinylogous acid
- Ketone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen 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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