Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 07:59:01 UTC |
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Updated at | 2022-09-07 07:59:01 UTC |
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NP-MRD ID | NP0246481 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 16-hydroxy-7-(4-hydroxy-4-methylpent-2-en-1-yl)-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione |
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Description | 16-Hydroxy-7-(4-hydroxy-4-methylpent-2-en-1-yl)-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-1(20)-ene-6,19-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 16-hydroxy-7-(4-hydroxy-4-methylpent-2-en-1-yl)-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione is found in Melia azedarach. 16-Hydroxy-7-(4-hydroxy-4-methylpent-2-en-1-yl)-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-1(20)-ene-6,19-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)(O)C=CCC1C2C(CC3(C)C4=CC(=O)C5C(C)(C)C(O)CCC5(C)C4CCC23C)OC1=O InChI=1S/C30H44O5/c1-26(2,34)12-8-9-17-23-21(35-25(17)33)16-30(7)19-15-20(31)24-27(3,4)22(32)11-13-28(24,5)18(19)10-14-29(23,30)6/h8,12,15,17-18,21-24,32,34H,9-11,13-14,16H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H44O5 |
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Average Mass | 484.6770 Da |
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Monoisotopic Mass | 484.31887 Da |
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IUPAC Name | 16-hydroxy-7-(4-hydroxy-4-methylpent-2-en-1-yl)-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione |
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Traditional Name | 16-hydroxy-7-(4-hydroxy-4-methylpent-2-en-1-yl)-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)C=CCC1C2C(CC3(C)C4=CC(=O)C5C(C)(C)C(O)CCC5(C)C4CCC23C)OC1=O |
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InChI Identifier | InChI=1S/C30H44O5/c1-26(2,34)12-8-9-17-23-21(35-25(17)33)16-30(7)19-15-20(31)24-27(3,4)22(32)11-13-28(24,5)18(19)10-14-29(23,30)6/h8,12,15,17-18,21-24,32,34H,9-11,13-14,16H2,1-7H3 |
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InChI Key | VQIWXHHPWAHGHX-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
- Ecdysteroid
- Steroid lactone
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 6-oxosteroid
- Steroid
- Delta-7-steroid
- Cyclohexenone
- Gamma butyrolactone
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Ketone
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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