Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 19:33:01 UTC |
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Updated at | 2022-09-10 19:33:01 UTC |
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NP-MRD ID | NP0304448 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3s,4as,6as,7s,10ar,10bs)-3,4a,7,10a-tetramethyl-7-{[(3-methylbut-2-enoyl)oxy]methyl}-octahydro-1h-naphtho[2,1-b]pyran-3-yl]acetic acid |
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Description | 2-[(3S,4aS,6aS,7S,10aR,10bS)-3,4a,7,10a-tetramethyl-7-{[(3-methylbut-2-enoyl)oxy]methyl}-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(3s,4as,6as,7s,10ar,10bs)-3,4a,7,10a-tetramethyl-7-{[(3-methylbut-2-enoyl)oxy]methyl}-octahydro-1h-naphtho[2,1-b]pyran-3-yl]acetic acid is found in Olearia teretifolia. Based on a literature review very few articles have been published on 2-[(3S,4aS,6aS,7S,10aR,10bS)-3,4a,7,10a-tetramethyl-7-{[(3-methylbut-2-enoyl)oxy]methyl}-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid. |
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Structure | CC(C)=CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC(O)=O)CC[C@@H]21 InChI=1S/C25H40O5/c1-17(2)14-21(28)29-16-22(3)10-7-11-24(5)18(22)9-13-25(6)19(24)8-12-23(4,30-25)15-20(26)27/h14,18-19H,7-13,15-16H2,1-6H3,(H,26,27)/t18-,19+,22-,23+,24-,25+/m1/s1 |
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Synonyms | Value | Source |
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2-[(3S,4AS,6as,7S,10ar,10BS)-3,4a,7,10a-tetramethyl-7-{[(3-methylbut-2-enoyl)oxy]methyl}-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetate | Generator |
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Chemical Formula | C25H40O5 |
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Average Mass | 420.5900 Da |
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Monoisotopic Mass | 420.28757 Da |
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IUPAC Name | 2-[(3S,4aS,6aS,7S,10aR,10bS)-3,4a,7,10a-tetramethyl-7-{[(3-methylbut-2-enoyl)oxy]methyl}-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid |
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Traditional Name | [(3S,4aS,6aS,7S,10aR,10bS)-3,4a,7,10a-tetramethyl-7-{[(3-methylbut-2-enoyl)oxy]methyl}-octahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC(O)=O)CC[C@@H]21 |
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InChI Identifier | InChI=1S/C25H40O5/c1-17(2)14-21(28)29-16-22(3)10-7-11-24(5)18(22)9-13-25(6)19(24)8-12-23(4,30-25)15-20(26)27/h14,18-19H,7-13,15-16H2,1-6H3,(H,26,27)/t18-,19+,22-,23+,24-,25+/m1/s1 |
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InChI Key | MQNLMSGAJIBXDL-LAXOWTJVSA-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 triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Polycyclic triterpenoid
- Naphthopyran
- Naphthalene
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Oxane
- Pyran
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Ether
- Dialkyl ether
- Carboxylic acid
- Organoheterocyclic compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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