| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 05:25:34 UTC |
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| Updated at | 2022-09-10 05:25:34 UTC |
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| NP-MRD ID | NP0296064 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-[1,3a,3b-trihydroxy-7-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-methylbutanoate |
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| Description | 1-[10,11,14-Trihydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethyl 3-methylbutanoate 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. 1-[1,3a,3b-trihydroxy-7-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-methylbutanoate is found in Cynanchum wilfordii. 1-[10,11,14-Trihydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethyl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1CC(OC2C(O)CC(OC3CCC4(C)C5CC(OC(=O)C=CC6=CC=CC=C6)C6(C)C(O)(CCC6(O)C5(O)CC=C4C3)C(C)OC(=O)CC(C)C)OC2C)OC(C)C1O InChI=1S/C48H70O14/c1-27(2)22-39(51)59-30(5)46(53)20-21-48(55)45(46,7)37(61-38(50)15-14-31-12-10-9-11-13-31)26-36-44(6)18-17-33(23-32(44)16-19-47(36,48)54)60-40-24-34(49)43(29(4)58-40)62-41-25-35(56-8)42(52)28(3)57-41/h9-16,27-30,33-37,40-43,49,52-55H,17-26H2,1-8H3 |
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| Synonyms | | Value | Source |
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| 1-[10,11,14-Trihydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]ethyl 3-methylbutanoic acid | Generator | | 1-[10,11,14-Trihydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethyl 3-methylbutanoic acid | Generator |
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| Chemical Formula | C48H70O14 |
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| Average Mass | 871.0740 Da |
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| Monoisotopic Mass | 870.47656 Da |
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| IUPAC Name | 1-[10,11,14-trihydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethyl 3-methylbutanoate |
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| Traditional Name | 1-[10,11,14-trihydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethyl 3-methylbutanoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1CC(OC2C(O)CC(OC3CCC4(C)C5CC(OC(=O)C=CC6=CC=CC=C6)C6(C)C(O)(CCC6(O)C5(O)CC=C4C3)C(C)OC(=O)CC(C)C)OC2C)OC(C)C1O |
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| InChI Identifier | InChI=1S/C48H70O14/c1-27(2)22-39(51)59-30(5)46(53)20-21-48(55)45(46,7)37(61-38(50)15-14-31-12-10-9-11-13-31)26-36-44(6)18-17-33(23-32(44)16-19-47(36,48)54)60-40-24-34(49)43(29(4)58-40)62-41-25-35(56-8)42(52)28(3)57-41/h9-16,27-30,33-37,40-43,49,52-55H,17-26H2,1-8H3 |
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| InChI Key | ADMBNTBVGLWGFH-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 | - Steroidal glycoside
- Oligosaccharide
- Steroid ester
- Pregnane-skeleton
- 14-hydroxysteroid
- Hydroxysteroid
- 17-hydroxysteroid
- Delta-5-steroid
- Cinnamic acid or derivatives
- Cinnamic acid ester
- O-glycosyl compound
- Glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Styrene
- Benzoyl
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Tertiary alcohol
- Enoate ester
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Polyol
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Ether
- Dialkyl ether
- Carbonyl group
- Alcohol
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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