Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:14:54 UTC |
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Updated at | 2022-09-11 03:14:54 UTC |
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NP-MRD ID | NP0309009 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-4a-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,6-bis(3-methylbut-2-en-1-yl)-4,6-dihydro-3h-1-benzopyran-5,7-dione |
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Description | 8-(3,4-Dihydroxybenzoyl)-2,2-dimethyl-4a-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,6-bis(3-methylbut-2-en-1-yl)-3,4,4a,5,6,7-hexahydro-2H-1-benzopyran-5,7-dione belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-4a-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,6-bis(3-methylbut-2-en-1-yl)-4,6-dihydro-3h-1-benzopyran-5,7-dione is found in Garcinia mannii. Based on a literature review very few articles have been published on 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-4a-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,6-bis(3-methylbut-2-en-1-yl)-3,4,4a,5,6,7-hexahydro-2H-1-benzopyran-5,7-dione. |
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Structure | CC(C)=CCC(CC12CC(CC=C(C)C)C(C)(C)OC1=C(C(=O)C1=CC=C(O)C(O)=C1)C(=O)C(CC=C(C)C)C2=O)C(C)=C InChI=1S/C38H50O6/c1-22(2)11-14-27(25(7)8)20-38-21-28(16-12-23(3)4)37(9,10)44-36(38)32(33(41)26-15-18-30(39)31(40)19-26)34(42)29(35(38)43)17-13-24(5)6/h11-13,15,18-19,27-29,39-40H,7,14,16-17,20-21H2,1-6,8-10H3 |
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Synonyms | Not Available |
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Chemical Formula | C38H50O6 |
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Average Mass | 602.8120 Da |
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Monoisotopic Mass | 602.36074 Da |
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IUPAC Name | 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-4a-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,6-bis(3-methylbut-2-en-1-yl)-3,4,4a,5,6,7-hexahydro-2H-1-benzopyran-5,7-dione |
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Traditional Name | 8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-4a-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,6-bis(3-methylbut-2-en-1-yl)-4,6-dihydro-3H-1-benzopyran-5,7-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC(CC12CC(CC=C(C)C)C(C)(C)OC1=C(C(=O)C1=CC=C(O)C(O)=C1)C(=O)C(CC=C(C)C)C2=O)C(C)=C |
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InChI Identifier | InChI=1S/C38H50O6/c1-22(2)11-14-27(25(7)8)20-38-21-28(16-12-23(3)4)37(9,10)44-36(38)32(33(41)26-15-18-30(39)31(40)19-26)34(42)29(35(38)43)17-13-24(5)6/h11-13,15,18-19,27-29,39-40H,7,14,16-17,20-21H2,1-6,8-10H3 |
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InChI Key | KUESLMSPVYLPDD-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 benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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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 | Not Available |
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Direct Parent | Benzopyrans |
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Alternative Parents | |
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Substituents | - Monoterpenoid
- Bicyclic monoterpenoid
- Aromatic monoterpenoid
- Benzopyran
- Catechol
- Aryl ketone
- Benzoyl
- 1,3-diketone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Cyclohexenone
- Benzenoid
- 1,3-dicarbonyl compound
- Oxane
- Monocyclic benzene moiety
- Vinylogous ester
- Ketone
- Cyclic ketone
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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