| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 22:28:03 UTC |
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| Updated at | 2022-09-03 22:28:04 UTC |
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| NP-MRD ID | NP0183538 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6-[(2-{[10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 4-methoxybenzoate |
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| Description | 6-[(2-{[10-Formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicos-19-en-17-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-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. 6-[(2-{[10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 4-methoxybenzoate is found in Ornithogalum saundersiae. 6-[(2-{[10-Formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicos-19-en-17-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-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(C)OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C4CCC5(C=O)C(CC6OC(O)C(C=C(C)C)C(C)C56)C4CC=C3C2)C(O)C1O InChI=1S/C47H66O15/c1-22(2)17-30-23(3)35-33(59-43(30)55)19-32-29-12-9-26-18-28(13-15-46(26,5)31(29)14-16-47(32,35)21-49)58-45-41(37(51)36(50)34(20-48)60-45)62-44-39(53)38(52)40(24(4)57-44)61-42(54)25-7-10-27(56-6)11-8-25/h7-11,17,21,23-24,28-41,43-45,48,50-53,55H,12-16,18-20H2,1-6H3 |
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| Synonyms | | Value | Source |
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| 6-[(2-{[10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0,.0,.0,]henicos-19-en-17-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 4-methoxybenzoic acid | Generator | | 6-[(2-{[10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 4-methoxybenzoic acid | Generator |
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| Chemical Formula | C47H66O15 |
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| Average Mass | 871.0300 Da |
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| Monoisotopic Mass | 870.44017 Da |
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| IUPAC Name | 6-[(2-{[10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl 4-methoxybenzoate |
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| Traditional Name | 6-[(2-{[10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicos-19-en-17-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-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(C)OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C4CCC5(C=O)C(CC6OC(O)C(C=C(C)C)C(C)C56)C4CC=C3C2)C(O)C1O |
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| InChI Identifier | InChI=1S/C47H66O15/c1-22(2)17-30-23(3)35-33(59-43(30)55)19-32-29-12-9-26-18-28(13-15-46(26,5)31(29)14-16-47(32,35)21-49)58-45-41(37(51)36(50)34(20-48)60-45)62-44-39(53)38(52)40(24(4)57-44)61-42(54)25-7-10-27(56-6)11-8-25/h7-11,17,21,23-24,28-41,43-45,48,50-53,55H,12-16,18-20H2,1-6H3 |
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| InChI Key | MQJWTCCWRJYVPR-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
- Steroidal glycoside
- 23-hydroxysteroid
- Diterpenoid
- Hydroxysteroid
- Delta-5-steroid
- Terpene glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- P-methoxybenzoic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Anisole
- Benzoyl
- Methoxybenzene
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Hemiacetal
- Carboxylic acid ester
- Acetal
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Primary alcohol
- Organic oxide
- Aldehyde
- 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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