Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 17:04:38 UTC |
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Updated at | 2022-09-11 17:04:39 UTC |
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NP-MRD ID | NP0317283 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,5s,10r,12r)-13-[(benzoyloxy)methyl]-1-hydroxy-8-isopropyl-2-methyl-15-oxatetracyclo[10.2.1.0²,¹⁰.0⁵,⁹]pentadeca-8,13-diene-5-carboxylic acid |
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Description | Scabronine D belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (2r,5s,10r,12r)-13-[(benzoyloxy)methyl]-1-hydroxy-8-isopropyl-2-methyl-15-oxatetracyclo[10.2.1.0²,¹⁰.0⁵,⁹]pentadeca-8,13-diene-5-carboxylic acid is found in Sarcodon scabrosus. It was first documented in 2014 (PMID: 25065736). Based on a literature review very few articles have been published on Scabronine D. |
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Structure | CC(C)C1=C2[C@H]3C[C@H]4OC(O)(C=C4COC(=O)C4=CC=CC=C4)[C@]3(C)CC[C@]2(CC1)C(O)=O InChI=1S/C27H32O6/c1-16(2)19-9-10-26(24(29)30)12-11-25(3)20(22(19)26)13-21-18(14-27(25,31)33-21)15-32-23(28)17-7-5-4-6-8-17/h4-8,14,16,20-21,31H,9-13,15H2,1-3H3,(H,29,30)/t20-,21-,25-,26+,27?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H32O6 |
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Average Mass | 452.5470 Da |
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Monoisotopic Mass | 452.21989 Da |
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IUPAC Name | (2R,5S,10R,12R)-13-[(benzoyloxy)methyl]-1-hydroxy-2-methyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-diene-5-carboxylic acid |
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Traditional Name | (2R,5S,10R,12R)-13-[(benzoyloxy)methyl]-1-hydroxy-8-isopropyl-2-methyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-diene-5-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C2[C@H]3C[C@H]4OC(O)(C=C4COC(=O)C4=CC=CC=C4)[C@]3(C)CC[C@]2(CC1)C(O)=O |
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InChI Identifier | InChI=1S/C27H32O6/c1-16(2)19-9-10-26(24(29)30)12-11-25(3)20(22(19)26)13-21-18(14-27(25,31)33-21)15-32-23(28)17-7-5-4-6-8-17/h4-8,14,16,20-21,31H,9-13,15H2,1-3H3,(H,29,30)/t20-,21-,25-,26+,27?/m1/s1 |
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InChI Key | ZZWZVJDLPNJXCT-BAKRLXSVSA-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Benzenoid
- Oxane
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Dihydrofuran
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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