Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:15:33 UTC |
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Updated at | 2022-09-05 22:15:33 UTC |
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NP-MRD ID | NP0220838 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (6s,8r,12r,15r,16r)-15-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3,10-trien-14-one |
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Description | CHEMBL3337542 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (6s,8r,12r,15r,16r)-15-[(2r,5r)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3,10-trien-14-one is found in Actaea cimicifuga. Based on a literature review very few articles have been published on CHEMBL3337542. |
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Structure | C[C@H](CC(=O)[C@H](O)C(C)(C)O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4C(CC3=CC[C@]12C)=CC[C@H](O)C4(C)C InChI=1S/C30H44O5/c1-17(14-22(31)26(34)28(4,5)35)25-23(32)16-30(7)21-10-9-20-18(8-11-24(33)27(20,2)3)15-19(21)12-13-29(25,30)6/h8,10,12,17,20,24-26,33-35H,9,11,13-16H2,1-7H3/t17-,20-,24+,25+,26+,29-,30+/m1/s1 |
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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 | (6S,8R,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),3,10-trien-14-one |
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Traditional Name | (6S,8R,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-6-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),3,10-trien-14-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CC(=O)[C@H](O)C(C)(C)O)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@@H]4C(CC3=CC[C@]12C)=CC[C@H](O)C4(C)C |
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InChI Identifier | InChI=1S/C30H44O5/c1-17(14-22(31)26(34)28(4,5)35)25-23(32)16-30(7)21-10-9-20-18(8-11-24(33)27(20,2)3)15-19(21)12-13-29(25,30)6/h8,10,12,17,20,24-26,33-35H,9,11,13-16H2,1-7H3/t17-,20-,24+,25+,26+,29-,30+/m1/s1 |
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InChI Key | BLFKBZDMCGJGMK-QPFMOGOQSA-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
- Steroid
- Acyloin
- Beta-hydroxy ketone
- Monosaccharide
- Tertiary alcohol
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Cyclic ketone
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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