Record Information |
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Version | 1.0 |
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Created at | 2022-09-01 23:21:11 UTC |
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Updated at | 2022-09-01 23:21:11 UTC |
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NP-MRD ID | NP0144390 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(4,5-dihydroxy-2-{4-[4-hydroxy-9-(3-phenylprop-2-enoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate |
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Description | {6-[(4,5-Dihydroxy-2-{4-[4-hydroxy-9-(3-phenylprop-2-enoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. {6-[(4,5-dihydroxy-2-{4-[4-hydroxy-9-(3-phenylprop-2-enoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate is found in Dracocephalum tanguticum. {6-[(4,5-Dihydroxy-2-{4-[4-hydroxy-9-(3-phenylprop-2-enoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate is a very strong basic compound (based on its pKa). |
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Structure | CC1OC(OC2=CC=C(C=C2)C2CC(=O)NCCCN(CCCCN2)C(=O)C=CC2=CC=CC=C2)C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C44H55N3O13/c1-27-36(50)39(53)41(60-43-40(54)38(52)37(51)33(59-43)26-56-42(55)30-13-6-3-7-14-30)44(57-27)58-31-18-16-29(17-19-31)32-25-34(48)46-22-10-24-47(23-9-8-21-45-32)35(49)20-15-28-11-4-2-5-12-28/h2-7,11-20,27,32-33,36-41,43-45,50-54H,8-10,21-26H2,1H3,(H,46,48) |
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Synonyms | Value | Source |
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{6-[(4,5-dihydroxy-2-{4-[4-hydroxy-9-(3-phenylprop-2-enoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoic acid | Generator |
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Chemical Formula | C44H55N3O13 |
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Average Mass | 833.9320 Da |
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Monoisotopic Mass | 833.37349 Da |
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IUPAC Name | {6-[(4,5-dihydroxy-6-methyl-2-{4-[4-oxo-9-(3-phenylprop-2-enoyl)-1,5,9-triazacyclotridecan-2-yl]phenoxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate |
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Traditional Name | {6-[(4,5-dihydroxy-6-methyl-2-{4-[4-oxo-9-(3-phenylprop-2-enoyl)-1,5,9-triazacyclotridecan-2-yl]phenoxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC2=CC=C(C=C2)C2CC(=O)NCCCN(CCCCN2)C(=O)C=CC2=CC=CC=C2)C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O |
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InChI Identifier | InChI=1S/C44H55N3O13/c1-27-36(50)39(53)41(60-43-40(54)38(52)37(51)33(59-43)26-56-42(55)30-13-6-3-7-14-30)44(57-27)58-31-18-16-29(17-19-31)32-25-34(48)46-22-10-24-47(23-9-8-21-45-32)35(49)20-15-28-11-4-2-5-12-28/h2-7,11-20,27,32-33,36-41,43-45,50-54H,8-10,21-26H2,1H3,(H,46,48) |
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InChI Key | HEYPIXYGEMJYSY-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Naphthofuran
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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