| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 19:06:45 UTC |
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| Updated at | 2022-09-11 19:06:45 UTC |
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| NP-MRD ID | NP0318548 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,8,9-trihydroxy-4-[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]-6-methyl-4,7-bis(3-methylbut-2-en-1-yl)anthracen-1-one |
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| Description | 3,8,9-Trihydroxy-4-[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]-6-methyl-4,7-bis(3-methylbut-2-en-1-yl)-1,4-dihydroanthracen-1-one belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. 3,8,9-Trihydroxy-4-[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]-6-methyl-4,7-bis(3-methylbut-2-en-1-yl)-1,4-dihydroanthracen-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)=CCC1=C(C)C=C2C=C3C(C(=O)C=C(O)C3(CC=C(C)C)CC=C(CO)CO)=C(O)C2=C1O InChI=1S/C30H36O6/c1-17(2)6-7-22-19(5)12-21-13-23-27(29(36)26(21)28(22)35)24(33)14-25(34)30(23,10-8-18(3)4)11-9-20(15-31)16-32/h6,8-9,12-14,31-32,34-36H,7,10-11,15-16H2,1-5H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H36O6 |
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| Average Mass | 492.6120 Da |
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| Monoisotopic Mass | 492.25119 Da |
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| IUPAC Name | 3,8,9-trihydroxy-4-[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]-6-methyl-4,7-bis(3-methylbut-2-en-1-yl)-1,4-dihydroanthracen-1-one |
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| Traditional Name | 3,8,9-trihydroxy-4-[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]-6-methyl-4,7-bis(3-methylbut-2-en-1-yl)anthracen-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCC1=C(C)C=C2C=C3C(C(=O)C=C(O)C3(CC=C(C)C)CC=C(CO)CO)=C(O)C2=C1O |
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| InChI Identifier | InChI=1S/C30H36O6/c1-17(2)6-7-22-19(5)12-21-13-23-27(29(36)26(21)28(22)35)24(33)14-25(34)30(23,10-8-18(3)4)11-9-20(15-31)16-32/h6,8-9,12-14,31-32,34-36H,7,10-11,15-16H2,1-5H3 |
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| InChI Key | UPISFUDZTVKORX-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Anthracenes |
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| Sub Class | Not Available |
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| Direct Parent | Anthracenes |
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| Alternative Parents | |
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| Substituents | - Anthracene
- 1-naphthol
- Fatty alcohol
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acyl
- Vinylogous acid
- Ketone
- Polyol
- Enol
- Alcohol
- Primary alcohol
- Organooxygen 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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