Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 02:34:19 UTC |
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Updated at | 2022-09-07 02:34:19 UTC |
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NP-MRD ID | NP0242281 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,3r,4s,4as,5's,5''s,8as)-3,5''-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-2h-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4-yl acetate |
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Description | CHEMBL3234600 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,2r,3r,4s,4as,5's,5''s,8as)-3,5''-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-2h-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4-yl acetate is found in Lagopsis supina. Based on a literature review very few articles have been published on CHEMBL3234600. |
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Structure | C[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@]2(CO[C@H](O)C2)O1 InChI=1S/C22H36O6/c1-13-16(25)17(27-14(2)23)18-19(3,4)7-6-8-20(18,5)22(13)10-9-21(28-22)11-15(24)26-12-21/h13,15-18,24-25H,6-12H2,1-5H3/t13-,15+,16-,17-,18+,20+,21+,22-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H36O6 |
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Average Mass | 396.5240 Da |
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Monoisotopic Mass | 396.25119 Da |
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IUPAC Name | (1R,2R,3R,4S,4aS,5'S,5''S,8aS)-3,5''-dihydroxy-2,5,5,8a-tetramethyl-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4-yl acetate |
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Traditional Name | (1R,2R,3R,4S,4aS,5'S,5''S,8aS)-3,5''-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@]2(CO[C@H](O)C2)O1 |
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InChI Identifier | InChI=1S/C22H36O6/c1-13-16(25)17(27-14(2)23)18-19(3,4)7-6-8-20(18,5)22(13)10-9-21(28-22)11-15(24)26-12-21/h13,15-18,24-25H,6-12H2,1-5H3/t13-,15+,16-,17-,18+,20+,21+,22-/m1/s1 |
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InChI Key | XUFKRKJXYWRSRT-JBDXSVLISA-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
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Hemiacetal
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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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