Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 05:53:50 UTC |
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Updated at | 2022-09-05 05:53:51 UTC |
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NP-MRD ID | NP0208766 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1r,4s,4as,9s,10s,10ar)-4,10-bis(acetyloxy)-5,9-dihydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
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Description | EUROABIENOL belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl (1r,4s,4as,9s,10s,10ar)-4,10-bis(acetyloxy)-5,9-dihydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is found in Lycopus europaeus. It was first documented in 2010 (PMID: 20674349). Based on a literature review very few articles have been published on EUROABIENOL. |
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Structure | COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@H](O)C1=CC(=CC(O)=C21)C(C)C InChI=1S/C25H34O8/c1-12(2)15-10-16-19(17(28)11-15)25(6)18(32-13(3)26)8-9-24(5,23(30)31-7)22(25)21(20(16)29)33-14(4)27/h10-12,18,20-22,28-29H,8-9H2,1-7H3/t18-,20-,21+,22-,24+,25+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H34O8 |
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Average Mass | 462.5390 Da |
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Monoisotopic Mass | 462.22537 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@@H](O)C1=CC(=CC(O)=C21)C(C)C |
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InChI Identifier | InChI=1S/C25H34O8/c1-12(2)15-10-16-19(17(28)11-15)25(6)18(32-13(3)26)8-9-24(5,23(30)31-7)22(25)21(20(16)29)33-14(4)27/h10-12,18,20-22,28-29H,8-9H2,1-7H3/t18-,20-,21+,22-,24+,25+/m0/s1 |
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InChI Key | FEMTVABTBAWCEK-YTBAPPOLSA-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Alternative Parents | |
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Substituents | - Abietane diterpenoid
- Diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Tetralin
- Tricarboxylic acid or derivatives
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organooxygen 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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