Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:15:15 UTC |
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Updated at | 2022-09-07 06:15:15 UTC |
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NP-MRD ID | NP0245242 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[(1r,3as,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,4s,5r,6r)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone |
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Description | 17-Epi-N-demethylholacurtine belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 1-[(1r,3as,3br,5as,7s,9as,9bs,11ar)-7-{[(2r,4s,5r,6r)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]ethanone is found in Holarrhena curtisii. It was first documented in 1998 (PMID: 9834146). Based on a literature review very few articles have been published on 17-epi-N-demethylholacurtine. |
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Structure | CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CC[C@]43O)C(C)=O)C2)O[C@H](C)[C@H]1N InChI=1S/C28H47NO5/c1-16(30)20-10-13-28(31)22-7-6-18-14-19(34-24-15-23(32-5)25(29)17(2)33-24)8-11-26(18,3)21(22)9-12-27(20,28)4/h17-25,31H,6-15,29H2,1-5H3/t17-,18+,19+,20+,21+,22-,23+,24+,25-,26+,27-,28+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H47NO5 |
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Average Mass | 477.6860 Da |
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Monoisotopic Mass | 477.34542 Da |
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IUPAC Name | 1-[(1S,2S,5S,7S,10R,11S,14R,15R)-5-{[(2R,4S,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one |
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Traditional Name | 1-[(1S,2S,5S,7S,10R,11S,14R,15R)-5-{[(2R,4S,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethanone |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CC[C@]43O)C(C)=O)C2)O[C@H](C)[C@H]1N |
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InChI Identifier | InChI=1S/C28H47NO5/c1-16(30)20-10-13-28(31)22-7-6-18-14-19(34-24-15-23(32-5)25(29)17(2)33-24)8-11-26(18,3)21(22)9-12-27(20,28)4/h17-25,31H,6-15,29H2,1-5H3/t17-,18+,19+,20+,21+,22-,23+,24+,25-,26+,27-,28+/m1/s1 |
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InChI Key | XNPZZOKPHOMJPJ-UEYLWJOPSA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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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 | Steroidal glycosides |
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Alternative Parents | |
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Substituents | - Steroidal glycoside
- 20-oxosteroid
- Pregnane-skeleton
- Aminoglycoside core
- 14-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- Amino saccharide
- Oxane
- Tertiary alcohol
- Cyclic alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Acetal
- Ether
- Primary amine
- Primary aliphatic amine
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- Amine
- 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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