Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 21:27:38 UTC |
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Updated at | 2022-09-05 21:27:38 UTC |
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NP-MRD ID | NP0220211 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,4s,4as,5s,5's,6r,8as)-4,6-bis(acetyloxy)-5'-(2-hydroxyethyl)-2,5,5',8a-tetramethyl-3-oxo-hexahydrospiro[naphthalene-1,2'-oxolan]-5-ylmethyl acetate |
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Description | CHEMBL3608483 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,2s,4s,4as,5s,5's,6r,8as)-4,6-bis(acetyloxy)-5'-(2-hydroxyethyl)-2,5,5',8a-tetramethyl-3-oxo-hexahydrospiro[naphthalene-1,2'-oxolan]-5-ylmethyl acetate is found in Leonurus macranthus. Based on a literature review very few articles have been published on CHEMBL3608483. |
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Structure | C[C@@H]1C(=O)[C@@H](OC(C)=O)[C@H]2[C@@](C)(COC(C)=O)[C@@H](CC[C@]2(C)[C@@]11CC[C@@](C)(CCO)O1)OC(C)=O InChI=1S/C26H40O9/c1-15-20(31)21(34-18(4)30)22-24(6,14-32-16(2)28)19(33-17(3)29)8-9-25(22,7)26(15)11-10-23(5,35-26)12-13-27/h15,19,21-22,27H,8-14H2,1-7H3/t15-,19-,21-,22+,23+,24+,25+,26-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H40O9 |
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Average Mass | 496.5970 Da |
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Monoisotopic Mass | 496.26723 Da |
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IUPAC Name | [(1R,2S,4S,4aS,5S,5'S,6R,8aS)-4,6-bis(acetyloxy)-5'-(2-hydroxyethyl)-2,5,5',8a-tetramethyl-3-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-5-yl]methyl acetate |
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Traditional Name | (1R,2S,4S,4aS,5S,5'S,6R,8aS)-4,6-bis(acetyloxy)-5'-(2-hydroxyethyl)-2,5,5',8a-tetramethyl-3-oxo-hexahydrospiro[naphthalene-1,2'-oxolane]-5-ylmethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C(=O)[C@@H](OC(C)=O)[C@H]2[C@@](C)(COC(C)=O)[C@@H](CC[C@]2(C)[C@@]11CC[C@@](C)(CCO)O1)OC(C)=O |
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InChI Identifier | InChI=1S/C26H40O9/c1-15-20(31)21(34-18(4)30)22-24(6,14-32-16(2)28)19(33-17(3)29)8-9-25(22,7)26(15)11-10-23(5,35-26)12-13-27/h15,19,21-22,27H,8-14H2,1-7H3/t15-,19-,21-,22+,23+,24+,25+,26-/m1/s1 |
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InChI Key | BTOUAJKAVXLICM-GCDFGGQNSA-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 | - Diterpenoid
- Grindelane diterpenoid
- Tricarboxylic acid or derivatives
- Alpha-acyloxy ketone
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Alcohol
- Organooxygen compound
- Primary alcohol
- Organic oxygen compound
- 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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