Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 05:30:22 UTC |
---|
Updated at | 2022-09-02 05:30:23 UTC |
---|
NP-MRD ID | NP0149594 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4,5,14,15-tetramethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaene-3,16-diol |
---|
Description | 4,5,14,15-Tetramethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]Hexadeca-1(16),2,4,6,12,14-hexaene-3,16-diol belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 4,5,14,15-tetramethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaene-3,16-diol is found in Schisandra rubriflora. 4,5,14,15-Tetramethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]Hexadeca-1(16),2,4,6,12,14-hexaene-3,16-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC2=C(C(O)=C1OC)C1=C(O)C(OC)=C(OC)C=C1CC(C)C(C)C2 InChI=1S/C22H28O6/c1-11-7-13-9-15(25-3)21(27-5)19(23)17(13)18-14(8-12(11)2)10-16(26-4)22(28-6)20(18)24/h9-12,23-24H,7-8H2,1-6H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C22H28O6 |
---|
Average Mass | 388.4600 Da |
---|
Monoisotopic Mass | 388.18859 Da |
---|
IUPAC Name | 4,5,14,15-tetramethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2,4,6,13,15-hexaene-3,16-diol |
---|
Traditional Name | 4,5,14,15-tetramethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2,4,6,13,15-hexaene-3,16-diol |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC2=C(C(O)=C1OC)C1=C(O)C(OC)=C(OC)C=C1CC(C)C(C)C2 |
---|
InChI Identifier | InChI=1S/C22H28O6/c1-11-7-13-9-15(25-3)21(27-5)19(23)17(13)18-14(8-12(11)2)10-16(26-4)22(28-6)20(18)24/h9-12,23-24H,7-8H2,1-6H3 |
---|
InChI Key | ZMOXXNHDVIGEAX-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, 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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Tannins |
---|
Sub Class | Hydrolyzable tannins |
---|
Direct Parent | Hydrolyzable tannins |
---|
Alternative Parents | |
---|
Substituents | - Hydrolyzable tannin
- Dibenzocyclooctane lignan
- Phenol ether
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic 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 | |
---|