Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 22:45:59 UTC |
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Updated at | 2022-09-05 22:45:59 UTC |
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NP-MRD ID | NP0221247 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,6s,9r,10s,13s)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-en-1-yl)-10-(2-methylbutanoyl)-5-oxatricyclo[7.2.2.0⁴,¹⁰]tridec-3-ene-2,11-dione |
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Description | CHEMBL3581572 belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. (1r,6s,9r,10s,13s)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-en-1-yl)-10-(2-methylbutanoyl)-5-oxatricyclo[7.2.2.0⁴,¹⁰]tridec-3-ene-2,11-dione is found in Hypericum henryi. Based on a literature review very few articles have been published on CHEMBL3581572. |
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Structure | CCC(C)C(=O)[C@]12C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]1(C)CC[C@H](OC2=C(CC=C(C)C)C3=O)C(C)(C)O InChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H54O5 |
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Average Mass | 566.8230 Da |
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Monoisotopic Mass | 566.39712 Da |
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IUPAC Name | (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-en-1-yl)-10-(2-methylbutanoyl)-5-oxatricyclo[7.2.2.0^{4,10}]tridec-3-ene-2,11-dione |
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Traditional Name | (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-en-1-yl)-10-(2-methylbutanoyl)-5-oxatricyclo[7.2.2.0^{4,10}]tridec-3-ene-2,11-dione |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(=O)[C@]12C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]1(C)CC[C@H](OC2=C(CC=C(C)C)C3=O)C(C)(C)O |
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InChI Identifier | InChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1 |
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InChI Key | ZZLKTEYLJWEXBS-DPAIRFDSSA-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 monoterpenoids. Monoterpenoids are compounds containing a chain of two 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 | Monoterpenoids |
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Direct Parent | Monoterpenoids |
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Alternative Parents | |
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Substituents | - Monoterpenoid
- Cyclohexenone
- Oxepane
- Vinylogous ester
- Tertiary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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