| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:09:33 UTC |
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| Updated at | 2022-09-12 14:09:33 UTC |
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| NP-MRD ID | NP0329613 |
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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,7-tetrahydroxy-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 pyridine-3-carboxylate |
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| Description | 1-{5,10,11,14-Tetrahydroxy-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl}ethyl pyridine-3-carboxylate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. 1-{1,3a,3b,7-tetrahydroxy-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 pyridine-3-carboxylate is found in Cynanchum caudatum. 1-{5,10,11,14-Tetrahydroxy-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl}ethyl pyridine-3-carboxylate is a strong basic compound (based on its pKa). |
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| Structure | CC(OC(=O)C1=CC=CN=C1)C1(O)CCC2(O)C1(C)C(CC1C3(C)CCC(O)CC3=CCC21O)OC(=O)C=CC1=CC=CC=C1 InChI=1S/C36H43NO8/c1-23(44-31(40)25-10-7-19-37-22-25)34(41)17-18-36(43)33(34,3)29(45-30(39)12-11-24-8-5-4-6-9-24)21-28-32(2)15-14-27(38)20-26(32)13-16-35(28,36)42/h4-13,19,22-23,27-29,38,41-43H,14-18,20-21H2,1-3H3 |
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| Synonyms | | Value | Source |
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| 1-{5,10,11,14-tetrahydroxy-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl}ethyl pyridine-3-carboxylic acid | Generator | | 1-{5,10,11,14-tetrahydroxy-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}ethyl pyridine-3-carboxylic acid | Generator |
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| Chemical Formula | C36H43NO8 |
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| Average Mass | 617.7390 Da |
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| Monoisotopic Mass | 617.29887 Da |
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| IUPAC Name | 1-{5,10,11,14-tetrahydroxy-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}ethyl pyridine-3-carboxylate |
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| Traditional Name | 1-{5,10,11,14-tetrahydroxy-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}ethyl pyridine-3-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(OC(=O)C1=CC=CN=C1)C1(O)CCC2(O)C1(C)C(CC1C3(C)CCC(O)CC3=CCC21O)OC(=O)C=CC1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C36H43NO8/c1-23(44-31(40)25-10-7-19-37-22-25)34(41)17-18-36(43)33(34,3)29(45-30(39)12-11-24-8-5-4-6-9-24)21-28-32(2)15-14-27(38)20-26(32)13-16-35(28,36)42/h4-13,19,22-23,27-29,38,41-43H,14-18,20-21H2,1-3H3 |
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| InChI Key | CQLUYSHACKIUHL-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 gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. |
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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 | Pregnane steroids |
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| Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
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| Alternative Parents | |
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| Substituents | - Progestogin-skeleton
- Steroid ester
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- 17-hydroxysteroid
- Hydroxysteroid
- 14-hydroxysteroid
- Delta-5-steroid
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Styrene
- Benzenoid
- Pyridine
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Polyol
- Organonitrogen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organopnictogen compound
- 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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