| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-09 22:23:39 UTC |
|---|
| Updated at | 2022-09-09 22:23:39 UTC |
|---|
| NP-MRD ID | NP0291341 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 16-(2,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol |
|---|
| Description | 16-(2,4-Dihydroxyphenyl)-8-(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]Hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. 16-(2,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol is found in Gnetum hainanense, Gnetum macrostachyum and Gnetum parvifolium. 16-(2,4-Dihydroxyphenyl)-8-(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]Hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | OC1=CC=C(C=C1)C1C2C(C(C3=C(O)C=C(O)C=C23)C2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1O InChI=1S/C28H22O7/c29-13-3-1-12(2-4-13)23-24-18(7-15(31)10-21(24)34)28-25-19(8-16(32)11-22(25)35)27(23)26(28)17-6-5-14(30)9-20(17)33/h1-11,23,26-35H |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C28H22O7 |
|---|
| Average Mass | 470.4770 Da |
|---|
| Monoisotopic Mass | 470.13655 Da |
|---|
| IUPAC Name | 16-(2,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol |
|---|
| Traditional Name | 16-(2,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | OC1=CC=C(C=C1)C1C2C(C(C3=C(O)C=C(O)C=C23)C2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1O |
|---|
| InChI Identifier | InChI=1S/C28H22O7/c29-13-3-1-12(2-4-13)23-24-18(7-15(31)10-21(24)34)28-25-19(8-16(32)11-22(25)35)27(23)26(28)17-6-5-14(30)9-20(17)33/h1-11,23,26-35H |
|---|
| InChI Key | MIPUQOUHHCMZTE-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 aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lignans, neolignans and related compounds |
|---|
| Class | Aryltetralin lignans |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Aryltetralin lignans |
|---|
| Alternative Parents | |
|---|
| Substituents | - 1-aryltetralin lignan
- Phenylnaphthalene
- Dibenzocycloheptene
- Tetralin
- Indane
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Polyol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | |
|---|