| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 21:56:14 UTC |
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| Updated at | 2022-04-28 21:56:14 UTC |
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| NP-MRD ID | NP0076745 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Kadsuphilactone A |
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| Description | (1S,4R,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.0¹,¹⁷.0⁶,¹⁰]Icosan-4-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (+)-Kadsuphilactone A is found in Kadsura coccinea. Based on a literature review very few articles have been published on (1S,4R,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.0¹,¹⁷.0⁶,¹⁰]Icosan-4-yl acetate. |
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| Structure | C[C@@H]([C@H]1CC[C@@]2(C)CCC[C@H]3C(C)(C)O[C@@H]4CC(=O)O[C@@]34CC(=O)[C@@H](C[C@]12C)OC(C)=O)[C@H]1CC=C(C)C(=O)O1 InChI=1S/C32H46O8/c1-18-10-11-23(38-28(18)36)19(2)21-12-14-30(6)13-8-9-25-29(4,5)39-26-15-27(35)40-32(25,26)16-22(34)24(37-20(3)33)17-31(21,30)7/h10,19,21,23-26H,8-9,11-17H2,1-7H3/t19-,21+,23+,24+,25-,26+,30+,31+,32-/m0/s1 |
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| Synonyms | | Value | Source |
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| (1S,4R,6R,7R,10R,14S,17R)-6,10,15,15-Tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.0,.0,]icosan-4-yl acetic acid | Generator |
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| Chemical Formula | C32H46O8 |
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| Average Mass | 558.7120 Da |
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| Monoisotopic Mass | 558.31927 Da |
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| IUPAC Name | (1S,4R,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.0^{1,17}.0^{6,10}]icosan-4-yl acetate |
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| Traditional Name | (1S,4R,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.0^{1,17}.0^{6,10}]icosan-4-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]([C@H]1CC[C@@]2(C)CCC[C@H]3C(C)(C)O[C@@H]4CC(=O)O[C@@]34CC(=O)[C@@H](C[C@]12C)OC(C)=O)[C@H]1CC=C(C)C(=O)O1 |
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| InChI Identifier | InChI=1S/C32H46O8/c1-18-10-11-23(38-28(18)36)19(2)21-12-14-30(6)13-8-9-25-29(4,5)39-26-15-27(35)40-32(25,26)16-22(34)24(37-20(3)33)17-31(21,30)7/h10,19,21,23-26H,8-9,11-17H2,1-7H3/t19-,21+,23+,24+,25-,26+,30+,31+,32-/m0/s1 |
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| InChI Key | IEYGQBBBTJYWPM-HWACKJKUSA-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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tricarboxylic acid or derivatives
- Furofuran
- Alpha-acyloxy ketone
- Dihydropyranone
- Pyran
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Cyclic ketone
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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