Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 15:49:21 UTC |
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Updated at | 2022-09-08 15:49:21 UTC |
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NP-MRD ID | NP0270107 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,2r,4s,4as,4br,8r,8ar)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2h-furan-3-yl)-4-hydroxy-1-{[(5-methoxy-6-methyloxan-2-yl)oxy]methyl}-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2h-phenanthren-1-yl]methyl 5-methyl-1h-pyrrole-2-carboxylate |
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Description | [(1R,2R,4S,4aS,4bR,8R,8aR)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl)-4-hydroxy-1-{[(5-methoxy-6-methyloxan-2-yl)oxy]methyl}-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on [(1R,2R,4S,4aS,4bR,8R,8aR)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl)-4-hydroxy-1-{[(5-methoxy-6-methyloxan-2-yl)oxy]methyl}-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate. |
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Structure | COC1CCC(OC[C@]2(COC(=O)C3=CC=C(C)N3)[C@@H](C[C@H](O)[C@]3(C)C2CC[C@]2(C)[C@H]3CC=C(C)[C@H]2C2=C(O)C(=O)OC2O)OC(C)=O)OC1C InChI=1S/C38H53NO12/c1-19-8-12-25-36(5,31(19)30-32(42)35(45)51-34(30)44)15-14-26-37(25,6)27(41)16-28(50-22(4)40)38(26,18-48-33(43)23-10-9-20(2)39-23)17-47-29-13-11-24(46-7)21(3)49-29/h8-10,21,24-29,31,34,39,41-42,44H,11-18H2,1-7H3/t21?,24?,25-,26?,27+,28-,29?,31+,34?,36-,37+,38-/m1/s1 |
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Synonyms | Value | Source |
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[(1R,2R,4S,4AS,4BR,8R,8ar)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl)-4-hydroxy-1-{[(5-methoxy-6-methyloxan-2-yl)oxy]methyl}-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylic acid | Generator |
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Chemical Formula | C38H53NO12 |
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Average Mass | 715.8370 Da |
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Monoisotopic Mass | 715.35678 Da |
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IUPAC Name | [(1R,2R,4S,4aS,4bR,8R,8aR)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl)-4-hydroxy-1-{[(5-methoxy-6-methyloxan-2-yl)oxy]methyl}-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate |
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Traditional Name | [(1R,2R,4S,4aS,4bR,8R,8aR)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2H-furan-3-yl)-4-hydroxy-1-{[(5-methoxy-6-methyloxan-2-yl)oxy]methyl}-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC1CCC(OC[C@]2(COC(=O)C3=CC=C(C)N3)[C@@H](C[C@H](O)[C@]3(C)C2CC[C@]2(C)[C@H]3CC=C(C)[C@H]2C2=C(O)C(=O)OC2O)OC(C)=O)OC1C |
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InChI Identifier | InChI=1S/C38H53NO12/c1-19-8-12-25-36(5,31(19)30-32(42)35(45)51-34(30)44)15-14-26-37(25,6)27(41)16-28(50-22(4)40)38(26,18-48-33(43)23-10-9-20(2)39-23)17-47-29-13-11-24(46-7)21(3)49-29/h8-10,21,24-29,31,34,39,41-42,44H,11-18H2,1-7H3/t21?,24?,25-,26?,27+,28-,29?,31+,34?,36-,37+,38-/m1/s1 |
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InChI Key | LULQRLKBANNSOX-DEZCCPIDSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 | Terpene glycosides |
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Direct Parent | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Steroid lactone
- Isocopalane diterpenoid
- Diterpenoid
- Diterpene lactone
- 11-hydroxysteroid
- 11-beta-hydroxysteroid
- Hydroxysteroid
- Steroid
- Phenanthrene
- Hydrophenanthrene
- Tricarboxylic acid or derivatives
- Pyrrole-2-carboxylic acid or derivatives
- Substituted pyrrole
- Oxane
- 2-furanone
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Pyrrole
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Ether
- Enol
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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