Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:06:56 UTC |
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Updated at | 2022-09-04 00:06:56 UTC |
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NP-MRD ID | NP0184874 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-5-methoxy-2-methyl-8-[(1r,2s,6r)-3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-ene-1-carbonyl]-2-(4-methylpent-3-en-1-yl)chromen-7-ol |
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Description | [(2R)-7-Hydroxy-5-methoxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-8-yl][(1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexenyl]methanone belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (2r)-5-methoxy-2-methyl-8-[(1r,2s,6r)-3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-ene-1-carbonyl]-2-(4-methylpent-3-en-1-yl)chromen-7-ol is found in Boesenbergia rotunda. Based on a literature review very few articles have been published on [(2R)-7-Hydroxy-5-methoxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-8-yl][(1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexenyl]methanone. |
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Structure | COC1=CC(O)=C(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2C2=CC=CC=C2)C2=C1C=C[C@@](C)(CCC=C(C)C)O2 InChI=1S/C36H44O4/c1-23(2)12-11-20-36(6)21-19-29-31(39-7)22-30(37)33(35(29)40-36)34(38)32-27(17-15-24(3)4)25(5)16-18-28(32)26-13-9-8-10-14-26/h8-10,12-16,19,21-22,27-28,32,37H,11,17-18,20H2,1-7H3/t27-,28+,32-,36-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H44O4 |
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Average Mass | 540.7440 Da |
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Monoisotopic Mass | 540.32396 Da |
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IUPAC Name | (2R)-5-methoxy-2-methyl-8-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-ene-1-carbonyl]-2-(4-methylpent-3-en-1-yl)-2H-chromen-7-ol |
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Traditional Name | (2R)-5-methoxy-2-methyl-8-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-ene-1-carbonyl]-2-(4-methylpent-3-en-1-yl)chromen-7-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2C2=CC=CC=C2)C2=C1C=C[C@@](C)(CCC=C(C)C)O2 |
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InChI Identifier | InChI=1S/C36H44O4/c1-23(2)12-11-20-36(6)21-19-29-31(39-7)22-30(37)33(35(29)40-36)34(38)32-27(17-15-24(3)4)25(5)16-18-28(32)26-13-9-8-10-14-26/h8-10,12-16,19,21-22,27-28,32,37H,11,17-18,20H2,1-7H3/t27-,28+,32-,36-/m1/s1 |
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InChI Key | TVOAGJMMOUCDTK-MRPQVICESA-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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Aromatic monoterpenoid
- Benzopyran
- Bicyclic monoterpenoid
- 1-benzopyran
- Anisole
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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