Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 07:03:04 UTC |
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Updated at | 2022-09-03 07:03:04 UTC |
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NP-MRD ID | NP0170790 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(4,6-dihydroxy-6-isopropyl-4,8a-dimethyl-hexahydro-1h-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Description | (6-{[4,6-Dihydroxy-4,8a-dimethyl-6-(propan-2-yl)-decahydronaphthalen-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as terpene glycosides. {6-[(4,6-dihydroxy-6-isopropyl-4,8a-dimethyl-hexahydro-1h-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Baccharis dracunculifolia. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone (6-{[4,6-dihydroxy-4,8a-dimethyl-6-(propan-2-yl)-decahydronaphthalen-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1(O)CCC2(C)C(CCC(C)(O)C2C1)OC1OC(COC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C30H44O11/c1-16(2)30(38)12-11-28(3)21(14-30)29(4,37)10-9-22(28)41-27-26(36)25(35)24(34)20(40-27)15-39-23(33)8-6-17-5-7-18(31)19(32)13-17/h5-8,13,16,20-22,24-27,31-32,34-38H,9-12,14-15H2,1-4H3 |
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Synonyms | Value | Source |
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(6-{[4,6-dihydroxy-4,8a-dimethyl-6-(propan-2-yl)-decahydronaphthalen-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C30H44O11 |
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Average Mass | 580.6710 Da |
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Monoisotopic Mass | 580.28836 Da |
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IUPAC Name | (6-{[4,6-dihydroxy-4,8a-dimethyl-6-(propan-2-yl)-decahydronaphthalen-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Traditional Name | {6-[(4,6-dihydroxy-6-isopropyl-4,8a-dimethyl-hexahydro-1H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1(O)CCC2(C)C(CCC(C)(O)C2C1)OC1OC(COC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C30H44O11/c1-16(2)30(38)12-11-28(3)21(14-30)29(4,37)10-9-22(28)41-27-26(36)25(35)24(34)20(40-27)15-39-23(33)8-6-17-5-7-18(31)19(32)13-17/h5-8,13,16,20-22,24-27,31-32,34-38H,9-12,14-15H2,1-4H3 |
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InChI Key | HEEPALWVIOOYNB-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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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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 | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Sesquiterpenoid
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Monosaccharide
- Oxane
- Tertiary alcohol
- Alpha,beta-unsaturated carboxylic ester
- Cyclic alcohol
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Polyol
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- 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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