Record Information |
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Version | 1.0 |
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Created at | 2022-05-31 17:17:35 UTC |
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Updated at | 2022-05-31 17:17:35 UTC |
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NP-MRD ID | NP0138260 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10-O-Methylprotosappanin B |
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Description | 10-(Hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.0²,⁷]Hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 10-(Hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.0²,⁷]Hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC2=C(C=C1O)C1=CC=C(O)C=C1OCC(O)(CO)C2 InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H18O6 |
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Average Mass | 318.3250 Da |
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Monoisotopic Mass | 318.11034 Da |
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IUPAC Name | 10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.0²,⁷]hexadeca-1(12),2,4,6,13,15-hexaene-5,10,15-triol |
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Traditional Name | 10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.0²,⁷]hexadeca-1(12),2,4,6,13,15-hexaene-5,10,15-triol |
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CAS Registry Number | 111830-77-4 |
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SMILES | COC1=CC2=C(C=C1O)C1=CC=C(O)C=C1OCC(O)(CO)C2 |
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InChI Identifier | InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3 |
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InChI Key | MPBIWBGTEYMVRN-UHFFFAOYSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Tertiary alcohol
- 1,2-diol
- Oxacycle
- Ether
- Organoheterocyclic compound
- Polyol
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Primary 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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