| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 21:30:23 UTC |
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| Updated at | 2021-07-15 17:10:31 UTC |
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| NP-MRD ID | NP0011989 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4α,5α-diacetoxy-9α-benzoyloxy-7βH-eudesman-1β,2β,11, 14-tetraol |
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| Provided By | NPAtlas |
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| Description | (1R,3S,4aS,5R,7R,8S,8aR)-4a,5-bis(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5-methyl-decahydronaphthalen-1-yl benzoate belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. 4α,5α-diacetoxy-9α-benzoyloxy-7βH-eudesman-1β,2β,11, 14-tetraol is found in Pestalotiopsis. Based on a literature review very few articles have been published on (1R,3S,4aS,5R,7R,8S,8aR)-4a,5-bis(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5-methyl-decahydronaphthalen-1-yl benzoate. |
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| Structure | [H]OC([H])([H])[C@]12[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]1(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[C@@]2([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C26H36O10/c1-15(28)35-24(5)13-19(30)21(31)25(14-27)20(34-22(32)17-9-7-6-8-10-17)11-18(23(3,4)33)12-26(24,25)36-16(2)29/h6-10,18-21,27,30-31,33H,11-14H2,1-5H3/t18-,19+,20+,21+,24+,25-,26+/m0/s1 |
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| Synonyms | | Value | Source |
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| (1R,3S,4AS,5R,7R,8S,8ar)-4a,5-bis(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5-methyl-decahydronaphthalen-1-yl benzoic acid | Generator | | 4a,5a-Diacetoxy-9a-benzoyloxy-7betah-eudesman-1b,2b,11, 14-tetraol | Generator | | 4Α,5α-diacetoxy-9α-benzoyloxy-7betah-eudesman-1β,2β,11, 14-tetraol | Generator |
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| Chemical Formula | C26H36O10 |
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| Average Mass | 508.5640 Da |
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| Monoisotopic Mass | 508.23085 Da |
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| IUPAC Name | (1R,3S,4aS,5R,7R,8S,8aR)-4a,5-bis(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5-methyl-decahydronaphthalen-1-yl benzoate |
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| Traditional Name | (1R,3S,4aS,5R,7R,8S,8aR)-4a,5-bis(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5-methyl-hexahydro-1H-naphthalen-1-yl benzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@]1(C)C[C@@H](O)[C@@H](O)[C@]2(CO)[C@@H](C[C@@H](C[C@@]12OC(C)=O)C(C)(C)O)OC(=O)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C26H36O10/c1-15(28)35-24(5)13-19(30)21(31)25(14-27)20(34-22(32)17-9-7-6-8-10-17)11-18(23(3,4)33)12-26(24,25)36-16(2)29/h6-10,18-21,27,30-31,33H,11-14H2,1-5H3/t18-,19+,20+,21+,24+,25-,26+/m0/s1 |
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| InChI Key | SGJICULKIRHGJX-YEQNHOGMSA-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 eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Sesquiterpenoids |
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| Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Tricarboxylic acid or derivatives
- Benzoyl
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Primary alcohol
- Organooxygen 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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