Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:50:41 UTC |
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Updated at | 2021-06-30 00:19:07 UTC |
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NP-MRD ID | NP0043437 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | euphoractin H |
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Provided By | JEOL Database |
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Description | CHEMBL2385642 belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. euphoractin H is found in Euphorbia micractina. It was first documented in 2002 (PMID: 33651529). Based on a literature review a significant number of articles have been published on CHEMBL2385642 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). |
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Structure | [H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C(=O)[C@@]3(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(O[H])[C@@]12[H])C4(C([H])([H])[H])C([H])([H])[H] InChI=1S/C28H38O6/c1-15-14-28(34-23(31)16-10-8-7-9-11-16)19(20(15)29)21(30)26(4)13-12-17-18(25(17,2)3)22(33-6)27(26,5)24(28)32/h7-11,15,17-22,29-30H,12-14H2,1-6H3/t15-,17-,18-,19+,20-,21+,22+,26-,27+,28+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H38O6 |
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Average Mass | 470.6060 Da |
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Monoisotopic Mass | 470.26684 Da |
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IUPAC Name | (1R,2R,3R,4S,5S,7R,9R,10R,11R,13S)-2,4-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadecan-7-yl benzoate |
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Traditional Name | (1R,2R,3R,4S,5S,7R,9R,10R,11R,13S)-2,4-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadecan-7-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C(=O)[C@@]3(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(O[H])[C@@]12[H])C4(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C28H38O6/c1-15-14-28(34-23(31)16-10-8-7-9-11-16)19(20(15)29)21(30)26(4)13-12-17-18(25(17,2)3)22(33-6)27(26,5)24(28)32/h7-11,15,17-22,29-30H,12-14H2,1-6H3/t15-,17-,18-,19+,20-,21+,22+,26-,27+,28+/m0/s1 |
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InChI Key | MEXBEYZBKLMZMO-HSDYZQCMSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Euphorbia micractina | JEOL database | - Tian, Y., et al, J. Nat. Prod. 76, 1039 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Benzoyl
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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