Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 09:59:35 UTC |
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Updated at | 2022-09-08 09:59:35 UTC |
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NP-MRD ID | NP0265856 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4r,5s,6r)-5-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4ar,5r,6s,7s,8ar)-7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(2-oxo-5h-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
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Description | (5Alpha,8alpha,9R,10beta)-7beta-Acetoxy-19-oxo-19-[4-O-(4-methoxy-3,5-dihydroxybenzoyl)-beta-D-glucopyranosyloxy]-15-hydroxycleroda-3,13-diene-16-oic acid 16,15-lactone 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 (5alpha,8alpha,9R,10beta)-7beta-Acetoxy-19-oxo-19-[4-O-(4-methoxy-3,5-dihydroxybenzoyl)-beta-D-glucopyranosyloxy]-15-hydroxycleroda-3,13-diene-16-oic acid 16,15-lactone. |
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Structure | COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](OC(=O)C2=CCC[C@@H]3[C@@](C)(CCC4=CCOC4=O)[C@H](C)[C@H](C[C@@]23C)OC(C)=O)[C@H](O)[C@H]1O InChI=1S/C36H46O15/c1-17-24(48-18(2)38)15-36(4)21(7-6-8-26(36)35(17,3)11-9-19-10-12-47-31(19)43)33(45)51-34-28(42)27(41)30(25(16-37)49-34)50-32(44)20-13-22(39)29(46-5)23(40)14-20/h7,10,13-14,17,24-28,30,34,37,39-42H,6,8-9,11-12,15-16H2,1-5H3/t17-,24+,25-,26-,27-,28-,30-,34+,35+,36+/m1/s1 |
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Synonyms | Value | Source |
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(5a,8a,9R,10b)-7b-Acetoxy-19-oxo-19-[4-O-(4-methoxy-3,5-dihydroxybenzoyl)-b-D-glucopyranosyloxy]-15-hydroxycleroda-3,13-diene-16-Oate 16,15-lactone | Generator | (5a,8a,9R,10b)-7b-Acetoxy-19-oxo-19-[4-O-(4-methoxy-3,5-dihydroxybenzoyl)-b-D-glucopyranosyloxy]-15-hydroxycleroda-3,13-diene-16-Oic acid 16,15-lactone | Generator | (5alpha,8alpha,9R,10beta)-7beta-Acetoxy-19-oxo-19-[4-O-(4-methoxy-3,5-dihydroxybenzoyl)-beta-D-glucopyranosyloxy]-15-hydroxycleroda-3,13-diene-16-Oate 16,15-lactone | Generator | (5Α,8α,9R,10β)-7β-acetoxy-19-oxo-19-[4-O-(4-methoxy-3,5-dihydroxybenzoyl)-β-D-glucopyranosyloxy]-15-hydroxycleroda-3,13-diene-16-Oate 16,15-lactone | Generator | (5Α,8α,9R,10β)-7β-acetoxy-19-oxo-19-[4-O-(4-methoxy-3,5-dihydroxybenzoyl)-β-D-glucopyranosyloxy]-15-hydroxycleroda-3,13-diene-16-Oic acid 16,15-lactone | Generator |
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Chemical Formula | C36H46O15 |
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Average Mass | 718.7490 Da |
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Monoisotopic Mass | 718.28367 Da |
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IUPAC Name | (2S,3R,4R,5S,6R)-5-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5R,6S,7S,8aR)-7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
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Traditional Name | (2S,3R,4R,5S,6R)-5-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aR,5R,6S,7S,8aR)-7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](OC(=O)C2=CCC[C@@H]3[C@@](C)(CCC4=CCOC4=O)[C@H](C)[C@H](C[C@@]23C)OC(C)=O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C36H46O15/c1-17-24(48-18(2)38)15-36(4)21(7-6-8-26(36)35(17,3)11-9-19-10-12-47-31(19)43)33(45)51-34-28(42)27(41)30(25(16-37)49-34)50-32(44)20-13-22(39)29(46-5)23(40)14-20/h7,10,13-14,17,24-28,30,34,37,39-42H,6,8-9,11-12,15-16H2,1-5H3/t17-,24+,25-,26-,27-,28-,30-,34+,35+,36+/m1/s1 |
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InChI Key | GGFVQWJUQSZUBH-OLBDOUMZSA-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
- Tannin
- Tetracarboxylic acid or derivatives
- Gallic acid or derivatives
- Hexose monosaccharide
- M-hydroxybenzoic acid ester
- P-methoxybenzoic acid or derivatives
- Methoxyphenol
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Benzoyl
- Resorcinol
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Oxane
- 2-furanone
- Monosaccharide
- Monocyclic benzene moiety
- Benzenoid
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Organic oxide
- 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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