Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 04:08:29 UTC |
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Updated at | 2022-04-29 04:08:29 UTC |
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NP-MRD ID | NP0083108 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Hainaneoside A |
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Description | (1S,2S,5S,7S,10S,11R,14S,15S,16S)-10,11,14-trihydroxy-5-{[(2S,4R,5R,6S)-5-{[(2R,4S,5R,6S)-5-{[(2R,4R,5R,6R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-8-en-16-yl pyridine-3-carboxylate 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. Hainaneoside A is found in Marsdenia hainanensis. Based on a literature review very few articles have been published on (1S,2S,5S,7S,10S,11R,14S,15S,16S)-10,11,14-trihydroxy-5-{[(2S,4R,5R,6S)-5-{[(2R,4S,5R,6S)-5-{[(2R,4R,5R,6R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-8-en-16-yl pyridine-3-carboxylate. |
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Structure | CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)C=C[C@]2(O)[C@H]3C[C@H](OC(=O)C3=CC=CN=C3)[C@@]3(C)[C@@](O)(CC[C@]23O)[C@@H](C)O)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@@H](OC)[C@H](O[C@H]3O[C@H](C)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@H](OC)[C@H]3O)[C@@H](C)O2)[C@H](C)O1 InChI=1S/C61H95NO25/c1-28-49(36(73-8)22-42(77-28)81-35-15-16-57(6)34(21-35)14-17-60(71)40(57)25-41(83-54(69)33-13-12-20-62-26-33)58(7)59(70,32(5)64)18-19-61(58,60)72)84-43-23-37(74-9)50(29(2)78-43)85-44-24-38(75-10)51(30(3)79-44)86-56-48(68)53(76-11)52(31(4)80-56)87-55-47(67)46(66)45(65)39(27-63)82-55/h12-14,17,20,26,28-32,34-53,55-56,63-68,70-72H,15-16,18-19,21-25,27H2,1-11H3/t28-,29-,30+,31+,32+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51+,52-,53+,55+,56+,57-,58-,59+,60-,61+/m0/s1 |
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Synonyms | Value | Source |
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(1S,2S,5S,7S,10S,11R,14S,15S,16S)-10,11,14-Trihydroxy-5-{[(2S,4R,5R,6S)-5-{[(2R,4S,5R,6S)-5-{[(2R,4R,5R,6R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-8-en-16-yl pyridine-3-carboxylic acid | Generator |
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Chemical Formula | C61H95NO25 |
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Average Mass | 1242.4130 Da |
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Monoisotopic Mass | 1241.61932 Da |
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IUPAC Name | (1S,2S,5S,7S,10S,11R,14S,15S,16S)-10,11,14-trihydroxy-5-{[(2S,4R,5R,6S)-5-{[(2R,4S,5R,6S)-5-{[(2R,4R,5R,6R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-8-en-16-yl pyridine-3-carboxylate |
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Traditional Name | (1S,2S,5S,7S,10S,11R,14S,15S,16S)-10,11,14-trihydroxy-5-{[(2S,4R,5R,6S)-5-{[(2R,4S,5R,6S)-5-{[(2R,4R,5R,6R)-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-8-en-16-yl pyridine-3-carboxylate |
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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](C2)C=C[C@]2(O)[C@H]3C[C@H](OC(=O)C3=CC=CN=C3)[C@@]3(C)[C@@](O)(CC[C@]23O)[C@@H](C)O)O[C@@H](C)[C@H]1O[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@@H](OC)[C@H](O[C@H]3O[C@H](C)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@H](OC)[C@H]3O)[C@@H](C)O2)[C@H](C)O1 |
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InChI Identifier | InChI=1S/C61H95NO25/c1-28-49(36(73-8)22-42(77-28)81-35-15-16-57(6)34(21-35)14-17-60(71)40(57)25-41(83-54(69)33-13-12-20-62-26-33)58(7)59(70,32(5)64)18-19-61(58,60)72)84-43-23-37(74-9)50(29(2)78-43)85-44-24-38(75-10)51(30(3)79-44)86-56-48(68)53(76-11)52(31(4)80-56)87-55-47(67)46(66)45(65)39(27-63)82-55/h12-14,17,20,26,28-32,34-53,55-56,63-68,70-72H,15-16,18-19,21-25,27H2,1-11H3/t28-,29-,30+,31+,32+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51+,52-,53+,55+,56+,57-,58-,59+,60-,61+/m0/s1 |
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InChI Key | YJJCNFGPLJPACN-AGFODQLPSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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
- Oligosaccharide
- Pregnane-skeleton
- 20-hydroxysteroid
- 17-hydroxysteroid
- Hydroxysteroid
- 14-hydroxysteroid
- O-glycosyl compound
- Glycosyl compound
- Pyridine carboxylic acid or derivatives
- Pyridine carboxylic acid
- Pyridine
- Oxane
- Heteroaromatic compound
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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