Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 10:07:30 UTC |
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Updated at | 2022-09-12 10:07:30 UTC |
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NP-MRD ID | NP0327496 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3,5-tris(3-methylbut-2-en-1-yl)tricyclo[4.3.1.0³,⁷]decane-2,9-dione |
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Description | 7-Hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3,5-tris(3-methylbut-2-en-1-yl)tricyclo[4.3.1.0³,⁷]Decane-2,9-dione belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3,5-tris(3-methylbut-2-en-1-yl)tricyclo[4.3.1.0³,⁷]decane-2,9-dione is found in Clusia multiflora and Garcinia bracteata. 7-Hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3,5-tris(3-methylbut-2-en-1-yl)tricyclo[4.3.1.0³,⁷]Decane-2,9-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)=CCC1CC2(CC=C(C)C)C(=O)C3(CC=C(C)C)CC1(C)C2(O)C(=C(O)C1=CC=CC=C1)C3=O InChI=1S/C33H42O4/c1-21(2)13-14-25-19-32(18-16-23(5)6)29(36)31(17-15-22(3)4)20-30(25,7)33(32,37)26(28(31)35)27(34)24-11-9-8-10-12-24/h8-13,15-16,25,34,37H,14,17-20H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C33H42O4 |
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Average Mass | 502.6950 Da |
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Monoisotopic Mass | 502.30831 Da |
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IUPAC Name | 7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3,5-tris(3-methylbut-2-en-1-yl)tricyclo[4.3.1.0³,⁷]decane-2,9-dione |
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Traditional Name | 7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3,5-tris(3-methylbut-2-en-1-yl)tricyclo[4.3.1.0³,⁷]decane-2,9-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1CC2(CC=C(C)C)C(=O)C3(CC=C(C)C)CC1(C)C2(O)C(=C(O)C1=CC=CC=C1)C3=O |
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InChI Identifier | InChI=1S/C33H42O4/c1-21(2)13-14-25-19-32(18-16-23(5)6)29(36)31(17-15-22(3)4)20-30(25,7)33(32,37)26(28(31)35)27(34)24-11-9-8-10-12-24/h8-13,15-16,25,34,37H,14,17-20H2,1-7H3 |
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InChI Key | SEJBFXIKYPRBLV-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 aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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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 | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Aromatic monoterpenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Tertiary alcohol
- Cyclic alcohol
- Ketone
- Enol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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