Record Information |
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Version | 2.0 |
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Created at | 2022-04-29 03:44:55 UTC |
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Updated at | 2022-04-29 03:44:55 UTC |
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NP-MRD ID | NP0082668 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Justicidin C |
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Description | Justicidin C, also known as neojusticin b, belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. Justicidin C is found in Justicia ciliata, Justicia procumbens , Justicia simplex and Rostellularia procumbens var.leucantha. Justicidin C is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(OC)C=C2C(=C1)C(OC)=C1C(=O)OCC1=C2C1=CC=C2OCOC2=C1 InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)20-14(9-27-22(20)23)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 |
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Synonyms | Value | Source |
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Neojusticin b | MeSH | Justicidin a | MeSH | Justicidin C OF justicidin a | MeSH | Justicidins | MeSH | Justicidin D OF justicidin a | MeSH | Justicidin e OF justicidin a | MeSH | Justicidin b OF justicidin a | MeSH |
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Chemical Formula | C22H18O7 |
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Average Mass | 394.3790 Da |
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Monoisotopic Mass | 394.10525 Da |
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IUPAC Name | 4-(2H-1,3-benzodioxol-5-yl)-6,7,9-trimethoxy-1H,3H-naphtho[2,3-c]furan-1-one |
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Traditional Name | 4-(2H-1,3-benzodioxol-5-yl)-6,7,9-trimethoxy-3H-naphtho[2,3-c]furan-1-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C=C2C(=C1)C(OC)=C1C(=O)OCC1=C2C1=CC=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)20-14(9-27-22(20)23)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 |
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InChI Key | RHTTTZYNBXNPSZ-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, 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 |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Justicia ciliata | Plant | | Justicia procumbens | Plant | | Justicia simplex | Plant | | Rostellularia procumbens var.leucantha | - | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Arylnaphthalene lignans |
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Sub Class | Not Available |
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Direct Parent | Arylnaphthalene lignans |
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Alternative Parents | |
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Substituents | - Arylnaphthalene lignan skeleton
- Lignan lactone
- Naphthofuran
- Isobenzofuranone
- Phthalide
- Naphthalene
- Isocoumaran
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Benzenoid
- Carboxylic acid ester
- Lactone
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Ether
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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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