Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-04-28 10:50:09 UTC |
---|
Updated at | 2022-04-28 10:50:09 UTC |
---|
NP-MRD ID | NP0066598 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Gerontoxanthone B |
---|
Description | Gerontoxanthone B 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. Gerontoxanthone B is found in Cudrania cochinchinensis (LOUR.) KUDO & MASAMUNE var.gerontogea (S.& Z.) KUDO & MASAMUNE and Maclura cochinchinensis. Gerontoxanthone B is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(C)(C=C)C1=C(O)C=C2OC3=C(O)C4=C(C=CC(C)(C)O4)C=C3C(=O)C2=C1O InChI=1S/C23H22O6/c1-6-22(2,3)16-13(24)10-14-15(18(16)26)17(25)12-9-11-7-8-23(4,5)29-20(11)19(27)21(12)28-14/h6-10,24,26-27H,1H2,2-5H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C23H22O6 |
---|
Average Mass | 394.4230 Da |
---|
Monoisotopic Mass | 394.14164 Da |
---|
IUPAC Name | 7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)-2,6-dihydro-1,11-dioxatetracen-6-one |
---|
Traditional Name | 7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)-1,11-dioxatetracen-6-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)(C=C)C1=C(O)C=C2OC3=C(O)C4=C(C=CC(C)(C)O4)C=C3C(=O)C2=C1O |
---|
InChI Identifier | InChI=1S/C23H22O6/c1-6-22(2,3)16-13(24)10-14-15(18(16)26)17(25)12-9-11-7-8-23(4,5)29-20(11)19(27)21(12)28-14/h6-10,24,26-27H,1H2,2-5H3 |
---|
InChI Key | LGFMLQQVQWNWFN-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
Cudrania cochinchinensis (LOUR.) KUDO & MASAMUNE var.gerontogea (S.& Z.) KUDO & MASAMUNE | Plant | | Maclura cochinchinensis | LOTUS Database | |
|
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzopyrans |
---|
Sub Class | 1-benzopyrans |
---|
Direct Parent | Pyranoxanthones |
---|
Alternative Parents | |
---|
Substituents | - Pyranoxanthone
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Benzenoid
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Polyol
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|