Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 18:45:01 UTC |
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Updated at | 2022-09-04 18:45:01 UTC |
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NP-MRD ID | NP0200002 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate |
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Description | (3,4,5-Trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate belongs to the class of organic compounds known as steroidal glycosides. (3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydro-1h-cyclopenta[a]phenanthren-9-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate is found in Ornithogalum thyrsoides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton (3,4,5-trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC(OC)=C1OC)C(=O)OCC1OC(OC2CC(O)CC3CCC4C5CC(OC6OC(CO)C(O)C(O)C6O)C(C(C)C(O)CC=C(C)C)C5(C)CCC4C23C)C(O)C(O)C1O InChI=1S/C49H76O18/c1-22(2)9-12-30(52)23(3)37-31(64-46-42(57)40(55)38(53)34(20-50)65-46)19-29-27-11-10-25-17-26(51)18-36(49(25,5)28(27)13-14-48(29,37)4)67-47-43(58)41(56)39(54)35(66-47)21-63-45(59)24-15-32(60-6)44(62-8)33(16-24)61-7/h9,15-16,23,25-31,34-43,46-47,50-58H,10-14,17-21H2,1-8H3 |
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Synonyms | Value | Source |
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(3,4,5-Trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoic acid | Generator | (3,4,5-Trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoic acid | Generator |
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Chemical Formula | C49H76O18 |
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Average Mass | 953.1290 Da |
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Monoisotopic Mass | 952.50317 Da |
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IUPAC Name | (3,4,5-trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate |
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Traditional Name | (3,4,5-trihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylhept-5-en-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-3-yl]oxy}oxan-2-yl)methyl 3,4,5-trimethoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1OC)C(=O)OCC1OC(OC2CC(O)CC3CCC4C5CC(OC6OC(CO)C(O)C(O)C6O)C(C(C)C(O)CC=C(C)C)C5(C)CCC4C23C)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C49H76O18/c1-22(2)9-12-30(52)23(3)37-31(64-46-42(57)40(55)38(53)34(20-50)65-46)19-29-27-11-10-25-17-26(51)18-36(49(25,5)28(27)13-14-48(29,37)4)67-47-43(58)41(56)39(54)35(66-47)21-63-45(59)24-15-32(60-6)44(62-8)33(16-24)61-7/h9,15-16,23,25-31,34-43,46-47,50-58H,10-14,17-21H2,1-8H3 |
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InChI Key | ZXDBATHYSMWYKL-UHFFFAOYSA-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 | - Diterpene glycoside
- Cholesterol-skeleton
- Cholesterol
- Steroidal glycoside
- Cholestane-skeleton
- Dihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Hydrolyzable tannin
- 22-hydroxysteroid
- Bile acid, alcohol, or derivatives
- Diterpenoid
- 3-hydroxysteroid
- Hydroxysteroid
- Tannin
- Terpene glycoside
- Gallic acid or derivatives
- Glycosyl compound
- M-methoxybenzoic acid or derivatives
- O-glycosyl compound
- P-methoxybenzoic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Anisole
- Phenol ether
- Benzoyl
- Phenoxy compound
- Methoxybenzene
- Alkyl aryl ether
- Monosaccharide
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Organooxygen compound
- Primary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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