Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 14:15:11 UTC |
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Updated at | 2022-09-11 14:15:11 UTC |
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NP-MRD ID | NP0315559 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁵,²⁰]henicosa-1(21),3,5(9),10,13,15(20),16-heptaen-12-one |
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Description | Gerontoxanthone A belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. 10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁵,²⁰]henicosa-1(21),3,5(9),10,13,15(20),16-heptaen-12-one is found in Maclura cochinchinensis and Maclura tricuspidata. Gerontoxanthone A is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1OC2=CC3=C(C(O)=C2C1(C)C)C(=O)C1=CC2=C(OC(C)(C)C=C2)C(O)=C1O3 InChI=1S/C23H22O6/c1-10-23(4,5)16-14(27-10)9-13-15(18(16)25)17(24)12-8-11-6-7-22(2,3)29-20(11)19(26)21(12)28-13/h6-10,25-26H,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H22O6 |
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Average Mass | 394.4230 Da |
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Monoisotopic Mass | 394.14164 Da |
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IUPAC Name | 10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁵,²⁰]henicosa-1(21),3(11),4,9,13,15(20),16-heptaen-12-one |
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Traditional Name | 10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁵,²⁰]henicosa-1(21),3(11),4,9,13,15(20),16-heptaen-12-one |
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CAS Registry Number | Not Available |
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SMILES | CC1OC2=CC3=C(C(O)=C2C1(C)C)C(=O)C1=CC2=C(OC(C)(C)C=C2)C(O)=C1O3 |
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InChI Identifier | InChI=1S/C23H22O6/c1-10-23(4,5)16-14(27-10)9-13-15(18(16)25)17(24)12-8-11-6-7-22(2,3)29-20(11)19(26)21(12)28-13/h6-10,25-26H,1-5H3 |
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InChI Key | YNHZDINWEJCMRF-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. |
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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 | Pyranoxanthones |
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Alternative Parents | |
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Substituents | - Pyranoxanthone
- Pyranochromene
- Furanochromone
- 2,2-dimethyl-1-benzopyran
- Chromone
- Coumaran
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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