Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 16:48:03 UTC |
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Updated at | 2022-09-07 16:48:04 UTC |
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NP-MRD ID | NP0253049 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,9s,10r,12s,13s,18r)-1-hydroxy-8,8,13-trimethyl-16-[(1r)-1-[(2r)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁸]nonadeca-2,4,15-trien-10-yl acetate |
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Description | (1R,9S,10R,12S,13S,18R)-1-hydroxy-8,8,13-trimethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁸]Nonadeca-2,4,15-trien-10-yl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1r,9s,10r,12s,13s,18r)-1-hydroxy-8,8,13-trimethyl-16-[(1r)-1-[(2r)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁸]nonadeca-2,4,15-trien-10-yl acetate is found in Kadsura heteroclita. Based on a literature review very few articles have been published on (1R,9S,10R,12S,13S,18R)-1-hydroxy-8,8,13-trimethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁸]Nonadeca-2,4,15-trien-10-yl acetate. |
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Structure | C[C@@H]([C@H]1CC=C(C)C(=O)O1)C1=CC[C@@]2(C)[C@@H](C[C@@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4[C@@H](C[C@@H]23)OC(C)=O)C1=C InChI=1S/C32H40O7/c1-17-8-10-24(38-29(17)35)19(3)22-12-13-31(7)23(18(22)2)16-32(36)15-21-9-11-27(34)39-30(5,6)28(21)25(14-26(31)32)37-20(4)33/h8-9,11-12,15,19,23-26,28,36H,2,10,13-14,16H2,1,3-7H3/t19-,23+,24-,25-,26+,28+,31+,32+/m1/s1 |
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Synonyms | Value | Source |
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(1R,9S,10R,12S,13S,18R)-1-Hydroxy-8,8,13-trimethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0,.0,]nonadeca-2,4,15-trien-10-yl acetic acid | Generator |
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Chemical Formula | C32H40O7 |
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Average Mass | 536.6650 Da |
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Monoisotopic Mass | 536.27740 Da |
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IUPAC Name | (1R,9S,10R,12S,13S,18R)-1-hydroxy-8,8,13-trimethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,18}]nonadeca-2,4,15-trien-10-yl acetate |
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Traditional Name | (1R,9S,10R,12S,13S,18R)-1-hydroxy-8,8,13-trimethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-17-methylidene-6-oxo-7-oxatetracyclo[10.7.0.0^{3,9}.0^{13,18}]nonadeca-2,4,15-trien-10-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]([C@H]1CC=C(C)C(=O)O1)C1=CC[C@@]2(C)[C@@H](C[C@@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4[C@@H](C[C@@H]23)OC(C)=O)C1=C |
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InChI Identifier | InChI=1S/C32H40O7/c1-17-8-10-24(38-29(17)35)19(3)22-12-13-31(7)23(18(22)2)16-32(36)15-21-9-11-27(34)39-30(5,6)28(21)25(14-26(31)32)37-20(4)33/h8-9,11-12,15,19,23-26,28,36H,2,10,13-14,16H2,1,3-7H3/t19-,23+,24-,25-,26+,28+,31+,32+/m1/s1 |
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InChI Key | VPYOIPWGVNGDBV-AKHHXVOKSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 terpene lactones. These are prenol lipids containing a lactone ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Tricarboxylic acid or derivatives
- Dihydropyranone
- Pyran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Cyclic alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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