Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:34:10 UTC |
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Updated at | 2022-09-10 04:34:10 UTC |
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NP-MRD ID | NP0295542 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s,4as,5r,8as)-3-{[(2s,3r,4s,5r,6s)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate |
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Description | (2S,3S,4aS,5R,8aS)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3s,4as,5r,8as)-3-{[(2s,3r,4s,5r,6s)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate is found in Baccharis salicifolia. Based on a literature review very few articles have been published on (2S,3S,4aS,5R,8aS)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate. |
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Structure | C\C=C(\C)C(=O)O[C@@H]1[C@H](C[C@@]2(C)[C@H](CC\C(C)=C\CO)C(C)=CC[C@@H]2C1(C)C)O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]1O InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-27(37)26(36)28(21(5)39-31)40-22(6)35)17-33(9)23(13-11-18(2)15-16-34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,34,36-37H,11,13-14,16-17H2,1-9H3/b18-15+,19-10-/t21-,23+,24-,25+,26-,27+,28-,29+,31-,33-/m0/s1 |
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Synonyms | Value | Source |
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(2S,3S,4AS,5R,8as)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C33H52O9 |
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Average Mass | 592.7700 Da |
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Monoisotopic Mass | 592.36113 Da |
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IUPAC Name | (2S,3S,4aS,5R,8aS)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (2S,3S,4aS,5R,8aS)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(\C)C(=O)O[C@@H]1[C@H](C[C@@]2(C)[C@H](CC\C(C)=C\CO)C(C)=CC[C@@H]2C1(C)C)O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-27(37)26(36)28(21(5)39-31)40-22(6)35)17-33(9)23(13-11-18(2)15-16-34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,34,36-37H,11,13-14,16-17H2,1-9H3/b18-15+,19-10-/t21-,23+,24-,25+,26-,27+,28-,29+,31-,33-/m0/s1 |
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InChI Key | IUPUSRDATISFTN-MXSZNHSGSA-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 glycosides |
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Direct Parent | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Labdane diterpenoid
- Diterpenoid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty alcohol
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Monosaccharide
- Oxane
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Primary 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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