Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:30:06 UTC |
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Updated at | 2022-09-12 15:30:06 UTC |
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NP-MRD ID | NP0330296 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-6-yl acetate |
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Description | 3-Ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2h-naphtho[2,1-b]pyran-6-yl acetate is found in Plectranthus barbatus. 3-Ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1C(O)C2(C)OC(C)(CC(=O)C2(O)C2(C)C(CCC(C)(C)C12)OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C28H44O12/c1-8-25(5)11-15(31)28(36)26(6)16(39-23-19(34)18(33)17(32)14(12-29)38-23)9-10-24(3,4)21(26)20(37-13(2)30)22(35)27(28,7)40-25/h8,14,16-23,29,32-36H,1,9-12H2,2-7H3 |
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Synonyms | Value | Source |
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3-Ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetic acid | Generator |
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Chemical Formula | C28H44O12 |
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Average Mass | 572.6480 Da |
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Monoisotopic Mass | 572.28328 Da |
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IUPAC Name | 3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetate |
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Traditional Name | 3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-2H-naphtho[2,1-b]pyran-6-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1C(O)C2(C)OC(C)(CC(=O)C2(O)C2(C)C(CCC(C)(C)C12)OC1OC(CO)C(O)C(O)C1O)C=C |
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InChI Identifier | InChI=1S/C28H44O12/c1-8-25(5)11-15(31)28(36)26(6)16(39-23-19(34)18(33)17(32)14(12-29)38-23)9-10-24(3,4)21(26)20(37-13(2)30)22(35)27(28,7)40-25/h8,14,16-23,29,32-36H,1,9-12H2,2-7H3 |
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InChI Key | RUCFTKHZMDISIM-UHFFFAOYSA-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
- Naphthopyran
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Naphthalene
- Monosaccharide
- Pyran
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Acetal
- Carboxylic acid derivative
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Primary alcohol
- Organooxygen 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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