Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:18:53 UTC |
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Updated at | 2022-09-11 03:18:53 UTC |
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NP-MRD ID | NP0309037 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Description | 14-(2,5-Dihydroxy-6-methylhept-6-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Celastrus rosthornianus. 14-(2,5-Dihydroxy-6-methylhept-6-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=C)C(O)CCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(OC(=O)C=CC4=CC=C(O)C(O)=C4)C(C)(C)C3CCC21C InChI=1S/C39H58O6/c1-24(2)28(40)16-22-39(8,44)27-15-20-37(6)26(27)11-13-32-36(5)19-18-33(35(3,4)31(36)17-21-38(32,37)7)45-34(43)14-10-25-9-12-29(41)30(42)23-25/h9-10,12,14,23,26-28,31-33,40-42,44H,1,11,13,15-22H2,2-8H3 |
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Synonyms | Value | Source |
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14-(2,5-Dihydroxy-6-methylhept-6-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid | Generator | 14-(2,5-Dihydroxy-6-methylhept-6-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C39H58O6 |
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Average Mass | 622.8870 Da |
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Monoisotopic Mass | 622.42334 Da |
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IUPAC Name | 14-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Traditional Name | 14-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)C(O)CCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(OC(=O)C=CC4=CC=C(O)C(O)=C4)C(C)(C)C3CCC21C |
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InChI Identifier | InChI=1S/C39H58O6/c1-24(2)28(40)16-22-39(8,44)27-15-20-37(6)26(27)11-13-32-36(5)19-18-33(35(3,4)31(36)17-21-38(32,37)7)45-34(43)14-10-25-9-12-29(41)30(42)23-25/h9-10,12,14,23,26-28,31-33,40-42,44H,1,11,13,15-22H2,2-8H3 |
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InChI Key | QSLRNMMCDIMEBR-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- 24-hydroxysteroid
- 20-hydroxysteroid
- Steroid ester
- Hydroxysteroid
- Steroid
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Tertiary alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Alcohol
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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