Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:56:19 UTC |
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Updated at | 2022-09-05 22:56:19 UTC |
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NP-MRD ID | NP0221379 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoate |
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Description | 2-{[3-(Acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoate 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. 2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoate is found in Ornithogalum saundersiae. 2-{[3-(Acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(C=C1)C(=O)OC1C(O)C(O)COC1OC1C(O)COC(OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2(O)C(C)C(=O)CCC(C)C)C1OC(C)=O InChI=1S/C47H68O15/c1-24(2)8-15-34(50)25(3)47(55)37(21-33-31-14-11-28-20-29(49)16-18-45(28,5)32(31)17-19-46(33,47)6)60-44-41(59-26(4)48)39(36(52)23-58-44)62-43-40(38(53)35(51)22-57-43)61-42(54)27-9-12-30(56-7)13-10-27/h9-13,24-25,29,31-33,35-41,43-44,49,51-53,55H,8,14-23H2,1-7H3 |
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Synonyms | Value | Source |
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2-{[3-(acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoic acid | Generator | 2-{[3-(acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoic acid | Generator |
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Chemical Formula | C47H68O15 |
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Average Mass | 873.0460 Da |
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Monoisotopic Mass | 872.45582 Da |
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IUPAC Name | 2-{[3-(acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoate |
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Traditional Name | 2-{[3-(acetyloxy)-2-{[5,14-dihydroxy-2,15-dimethyl-14-(6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C(=O)OC1C(O)C(O)COC1OC1C(O)COC(OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2(O)C(C)C(=O)CCC(C)C)C1OC(C)=O |
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InChI Identifier | InChI=1S/C47H68O15/c1-24(2)8-15-34(50)25(3)47(55)37(21-33-31-14-11-28-20-29(49)16-18-45(28,5)32(31)17-19-46(33,47)6)60-44-41(59-26(4)48)39(36(52)23-58-44)62-43-40(38(53)35(51)22-57-43)61-42(54)27-9-12-30(56-7)13-10-27/h9-13,24-25,29,31-33,35-41,43-44,49,51-53,55H,8,14-23H2,1-7H3 |
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InChI Key | MPXTYZZFIJTPPA-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 | - Cholesterol
- Cholesterol-skeleton
- Cholestane-skeleton
- Steroidal glycoside
- Dihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- 22-oxosteroid
- 21-oxosteroid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- 17-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- Delta-5-steroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- P-methoxybenzoic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Phenol ether
- Anisole
- Benzoyl
- Methoxybenzene
- Phenoxy compound
- Alkyl aryl ether
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Beta-hydroxy ketone
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Organoheterocyclic compound
- Acetal
- Ether
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Organic oxygen 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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