Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 08:38:56 UTC |
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Updated at | 2022-09-05 08:38:56 UTC |
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NP-MRD ID | NP0210708 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[(2s,6ar,8s,10as)-8-{[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,10a-trimethyl-1h,2h,4h,5h,6h,6ah,8h,9h,10h-naphtho[2,1-c]pyran-2-yl]-5h-furan-2-one |
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Description | 4-[(2S,6aR,8S,10aS)-8-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,10a-trimethyl-1H,2H,4H,5H,6H,6aH,7H,8H,9H,10H,10aH-naphtho[2,1-c]pyran-2-yl]-2,5-dihydrofuran-2-one 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 4-[(2S,6aR,8S,10aS)-8-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,10a-trimethyl-1H,2H,4H,5H,6H,6aH,7H,8H,9H,10H,10aH-naphtho[2,1-c]pyran-2-yl]-2,5-dihydrofuran-2-one. |
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Structure | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CCC4=C3C[C@H](OC4)C3=CC(=O)OC3)C2(C)C)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C32H48O13/c1-14-23(35)25(37)27(39)29(42-14)45-28-26(38)24(36)19(11-33)43-30(28)44-21-7-8-32(4)17-10-18(16-9-22(34)41-13-16)40-12-15(17)5-6-20(32)31(21,2)3/h9,14,18-21,23-30,33,35-39H,5-8,10-13H2,1-4H3/t14-,18-,19+,20-,21-,23-,24+,25+,26-,27+,28+,29-,30-,32+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H48O13 |
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Average Mass | 640.7230 Da |
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Monoisotopic Mass | 640.30949 Da |
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IUPAC Name | 4-[(2S,6aR,8S,10aS)-8-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,10a-trimethyl-1H,2H,4H,5H,6H,6aH,7H,8H,9H,10H,10aH-naphtho[2,1-c]pyran-2-yl]-2,5-dihydrofuran-2-one |
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Traditional Name | 4-[(2S,6aR,8S,10aS)-8-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,7,10a-trimethyl-1H,2H,4H,5H,6H,6aH,8H,9H,10H-naphtho[2,1-c]pyran-2-yl]-5H-furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CCC4=C3C[C@H](OC4)C3=CC(=O)OC3)C2(C)C)[C@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C32H48O13/c1-14-23(35)25(37)27(39)29(42-14)45-28-26(38)24(36)19(11-33)43-30(28)44-21-7-8-32(4)17-10-18(16-9-22(34)41-13-16)40-12-15(17)5-6-20(32)31(21,2)3/h9,14,18-21,23-30,33,35-39H,5-8,10-13H2,1-4H3/t14-,18-,19+,20-,21-,23-,24+,25+,26-,27+,28+,29-,30-,32+/m0/s1 |
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InChI Key | IZXTUEVONKCKCQ-AHGOJWCASA-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
- Diterpene lactone
- Diterpenoid
- Clerodane diterpenoid
- Naphthopyran
- Naphthofuran
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Naphthalene
- 2-furanone
- Pyran
- Oxane
- Dihydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Polyol
- Acetal
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Primary 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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