Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:34:21 UTC |
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Updated at | 2021-06-30 00:18:32 UTC |
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NP-MRD ID | NP0043067 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6beta,12-dihydroxy-13-methyl-ent-podocarp-8,11,13-trien-3-one |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | CHEMBL3103104 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 6beta,12-dihydroxy-13-methyl-ent-podocarp-8,11,13-trien-3-one is found in Flueggea virosa. It was first documented in 2014 (Chao, C.-H., et al.). Based on a literature review very few articles have been published on CHEMBL3103104. |
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Structure | [H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C18H24O3/c1-10-7-11-8-14(20)16-17(2,3)15(21)5-6-18(16,4)12(11)9-13(10)19/h7,9,14,16,19-20H,5-6,8H2,1-4H3/t14-,16-,18+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H24O3 |
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Average Mass | 288.3870 Da |
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Monoisotopic Mass | 288.17254 Da |
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IUPAC Name | (4aR,10R,10aS)-6,10-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-one |
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Traditional Name | (4aR,10R,10aS)-6,10-dihydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C18H24O3/c1-10-7-11-8-14(20)16-17(2,3)15(21)5-6-18(16,4)12(11)9-13(10)19/h7,9,14,16,19-20H,5-6,8H2,1-4H3/t14-,16-,18+/m1/s1 |
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InChI Key | CRCGZPVGNSFIDX-KYJSFNMBSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Flueggea virosa | JEOL database | - Chao, C.-H., et al, J. Nat. Prod. 77, 22 (2014)
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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
- Hydrophenanthrene
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Secondary alcohol
- Ketone
- Cyclic ketone
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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