Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 13:25:18 UTC |
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Updated at | 2022-09-07 13:25:18 UTC |
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NP-MRD ID | NP0250567 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methoxy-2-methylpropyl acetate |
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Description | (1S)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-8-yl]-2-methoxy-2-methylpropyl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. (1s)-1-[(1s,4r,5r,6r,8r,10r,11r,12s,13r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-methoxy-2-methylpropyl acetate is found in Actaea simplex and Actaea yunnanensis. Based on a literature review very few articles have been published on (1S)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-8-yl]-2-methoxy-2-methylpropyl acetate. |
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Structure | COC(C)(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@@H]2[C@@]3(C)CC[C@@]45C[C@@]44CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]4CC[C@H]5[C@]3(C)[C@@H](O)[C@]2(O)O1 InChI=1S/C38H62O11/c1-19-16-22(29(47-20(2)39)33(5,6)45-9)49-38(44)28(19)34(7)14-15-37-18-36(37)13-12-25(48-30-27(42)26(41)21(40)17-46-30)32(3,4)23(36)10-11-24(37)35(34,8)31(38)43/h19,21-31,40-44H,10-18H2,1-9H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,34-,35-,36-,37+,38-/m1/s1 |
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Synonyms | Value | Source |
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(1S)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-Dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0,.0,.0,.0,]docosan-8-yl]-2-methoxy-2-methylpropyl acetic acid | Generator |
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Chemical Formula | C38H62O11 |
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Average Mass | 694.9030 Da |
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Monoisotopic Mass | 694.42921 Da |
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IUPAC Name | (1S)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]-2-methoxy-2-methylpropyl acetate |
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Traditional Name | (1S)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]-2-methoxy-2-methylpropyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC(C)(C)[C@@H](OC(C)=O)[C@H]1C[C@@H](C)[C@@H]2[C@@]3(C)CC[C@@]45C[C@@]44CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]4CC[C@H]5[C@]3(C)[C@@H](O)[C@]2(O)O1 |
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InChI Identifier | InChI=1S/C38H62O11/c1-19-16-22(29(47-20(2)39)33(5,6)45-9)49-38(44)28(19)34(7)14-15-37-18-36(37)13-12-25(48-30-27(42)26(41)21(40)17-46-30)32(3,4)23(36)10-11-24(37)35(34,8)31(38)43/h19,21-31,40-44H,10-18H2,1-9H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,34-,35-,36-,37+,38-/m1/s1 |
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InChI Key | YEBHGSMKFNGICI-BUTDWOEESA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal glycosides |
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Direct Parent | Cucurbitacin glycosides |
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Alternative Parents | |
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Substituents | - Cucurbitacin glycoside skeleton
- Cycloartanol-skeleton
- 9b,19-cyclo-lanostane-skeleton
- Cycloartane-skeleton
- Triterpenoid
- 16-hydroxysteroid
- 16-alpha-hydroxysteroid
- 15-hydroxysteroid
- Hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Cyclic alcohol
- Secondary alcohol
- Hemiacetal
- Carboxylic acid ester
- Polyol
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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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