Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 02:12:35 UTC |
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Updated at | 2022-04-29 02:12:35 UTC |
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NP-MRD ID | NP0081248 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Casearborin C |
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Description | Casearborin C belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. (+)-Casearborin C is found in Casearia arborea. It was first documented in 2015 (PMID: 25993619). Based on a literature review very few articles have been published on Casearborin C. |
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Structure | C[C@@H]1C[C@H](OC(=O)C2=CC=C(O)C=C2)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@H](O)C[C@H]3[C@]1(C)C\C=C(/C)C=C InChI=1S/C31H38O9/c1-7-17(2)12-13-30(6)18(3)14-26(39-27(36)21-8-10-22(34)11-9-21)31-24(15-23(35)16-25(30)31)28(37-19(4)32)40-29(31)38-20(5)33/h7-12,15,18,23,25-26,28-29,34-35H,1,13-14,16H2,2-6H3/b17-12+/t18-,23+,25+,26+,28+,29-,30-,31-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H38O9 |
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Average Mass | 554.6360 Da |
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Monoisotopic Mass | 554.25158 Da |
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IUPAC Name | (1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-10-yl 4-hydroxybenzoate |
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Traditional Name | (1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-10-yl 4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@H](OC(=O)C2=CC=C(O)C=C2)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@H](O)C[C@H]3[C@]1(C)C\C=C(/C)C=C |
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InChI Identifier | InChI=1S/C31H38O9/c1-7-17(2)12-13-30(6)18(3)14-26(39-27(36)21-8-10-22(34)11-9-21)31-24(15-23(35)16-25(30)31)28(37-19(4)32)40-29(31)38-20(5)33/h7-12,15,18,23,25-26,28-29,34-35H,1,13-14,16H2,2-6H3/b17-12+/t18-,23+,25+,26+,28+,29-,30-,31-/m1/s1 |
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InChI Key | CIQOXQMVAFIWID-VICZHGOXSA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Naphthofuran
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Benzoic acid or derivatives
- Tricarboxylic acid or derivatives
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- 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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