Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 11:56:46 UTC |
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Updated at | 2022-09-06 11:56:46 UTC |
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NP-MRD ID | NP0231202 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,10s,11s,15r)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadeca-3,5,7-trien-11-yl]acetic acid |
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Description | CHEMBL1079842 belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. [(1r,10s,11s,15r)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadeca-3,5,7-trien-11-yl]acetic acid is found in Machilus wangchiana. Based on a literature review very few articles have been published on CHEMBL1079842. |
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Structure | OC(=O)C[C@]12OC(=O)C[C@H]1O[C@@H]1CC3=C(O)C=C(O)C=C3O[C@H]21 InChI=1S/C15H14O8/c16-6-1-8(17)7-3-10-14(22-9(7)2-6)15(5-12(18)19)11(21-10)4-13(20)23-15/h1-2,10-11,14,16-17H,3-5H2,(H,18,19)/t10-,11-,14+,15+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H14O8 |
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Average Mass | 322.2690 Da |
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Monoisotopic Mass | 322.06887 Da |
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IUPAC Name | 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-3,5,7-trien-11-yl]acetic acid |
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Traditional Name | [(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-3,5,7-trien-11-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C[C@]12OC(=O)C[C@H]1O[C@@H]1CC3=C(O)C=C(O)C=C3O[C@H]21 |
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InChI Identifier | InChI=1S/C15H14O8/c16-6-1-8(17)7-3-10-14(22-9(7)2-6)15(5-12(18)19)11(21-10)4-13(20)23-15/h1-2,10-11,14,16-17H,3-5H2,(H,18,19)/t10-,11-,14+,15+/m1/s1 |
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InChI Key | XYTOQCRKUMAHBC-FIXIBIHLSA-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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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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 | 1-benzopyrans |
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Alternative Parents | |
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Substituents | - 1-benzopyran
- Furofuran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Dicarboxylic acid or derivatives
- Benzenoid
- Gamma butyrolactone
- Monosaccharide
- Oxolane
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- 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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