Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 01:48:00 UTC |
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Updated at | 2022-09-04 01:48:00 UTC |
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NP-MRD ID | NP0186100 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-5-[(3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione |
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Description | Popolohuanone D belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. 2-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-5-[(3-{[(1r,2s,4as,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione is found in Dysidea avara. Based on a literature review very few articles have been published on Popolohuanone D. |
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Structure | C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC1=CC(NC2=CC(=O)C(C[C@]3(C)[C@@H](C)CC[C@@]4(C)[C@H]3CCC=C4C)=CC2=O)=CC=C1O InChI=1S/C42H57NO3/c1-26-11-9-13-37-39(26,5)19-17-28(3)41(37,7)24-30-21-32(15-16-34(30)44)43-33-23-35(45)31(22-36(33)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-38(40)42/h11-12,15-16,21-23,28-29,37-38,43-44H,9-10,13-14,17-20,24-25H2,1-8H3/t28-,29-,37+,38+,39+,40+,41+,42+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C42H57NO3 |
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Average Mass | 623.9220 Da |
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Monoisotopic Mass | 623.43384 Da |
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IUPAC Name | 2-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-5-[(3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione |
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Traditional Name | 2-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-5-[(3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC1=CC(NC2=CC(=O)C(C[C@]3(C)[C@@H](C)CC[C@@]4(C)[C@H]3CCC=C4C)=CC2=O)=CC=C1O |
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InChI Identifier | InChI=1S/C42H57NO3/c1-26-11-9-13-37-39(26,5)19-17-28(3)41(37,7)24-30-21-32(15-16-34(30)44)43-33-23-35(45)31(22-36(33)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-38(40)42/h11-12,15-16,21-23,28-29,37-38,43-44H,9-10,13-14,17-20,24-25H2,1-8H3/t28-,29-,37+,38+,39+,40+,41+,42+/m0/s1 |
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InChI Key | GIDUUZJAUQOFGZ-MSDOHMIRSA-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 prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. |
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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 | Quinone and hydroquinone lipids |
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Direct Parent | Prenylquinones |
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Alternative Parents | |
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Substituents | - Prenylbenzoquinone
- Aminophenol
- P-benzoquinone
- Quinone
- Aniline or substituted anilines
- P-aminophenol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous amide
- Cyclic ketone
- Ketone
- Enamine
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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