Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:28:32 UTC |
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Updated at | 2022-09-12 00:28:32 UTC |
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NP-MRD ID | NP0321977 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,8s,9s,10s)-3,4,8-trihydroxy-5-[(2s)-1-hydroxypropan-2-yl]-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one |
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Description | (1R,8S,9S,10S)-3,4,8-trihydroxy-5-[(2S)-1-hydroxypropan-2-yl]-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]Hexadeca-2(7),3,5-trien-15-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1r,8s,9s,10s)-3,4,8-trihydroxy-5-[(2s)-1-hydroxypropan-2-yl]-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one is found in Salvia mellifera. Based on a literature review very few articles have been published on (1R,8S,9S,10S)-3,4,8-trihydroxy-5-[(2S)-1-hydroxypropan-2-yl]-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]Hexadeca-2(7),3,5-trien-15-one. |
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Structure | C[C@H](CO)C1=CC2=C(C(O)=C1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@H]2O InChI=1S/C20H26O6/c1-9(8-21)10-7-11-12(15(24)13(10)22)20-6-4-5-19(2,3)17(20)16(14(11)23)26-18(20)25/h7,9,14,16-17,21-24H,4-6,8H2,1-3H3/t9-,14+,16-,17+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O6 |
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Average Mass | 362.4220 Da |
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Monoisotopic Mass | 362.17294 Da |
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IUPAC Name | (1R,8S,9S,10S)-3,4,8-trihydroxy-5-[(2S)-1-hydroxypropan-2-yl]-11,11-dimethyl-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one |
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Traditional Name | (1R,8S,9S,10S)-3,4,8-trihydroxy-5-[(2S)-1-hydroxypropan-2-yl]-11,11-dimethyl-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2(7),3,5-trien-15-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CO)C1=CC2=C(C(O)=C1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@H]2O |
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InChI Identifier | InChI=1S/C20H26O6/c1-9(8-21)10-7-11-12(15(24)13(10)22)20-6-4-5-19(2,3)17(20)16(14(11)23)26-18(20)25/h7,9,14,16-17,21-24H,4-6,8H2,1-3H3/t9-,14+,16-,17+,20+/m1/s1 |
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InChI Key | CVXJXNWPXLHWHD-XTQXZFCKSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Phenanthrene
- Benzoxepine
- Tetralin
- 1-hydroxy-4-unsubstituted benzenoid
- Gamma butyrolactone
- Benzenoid
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Primary alcohol
- Hydrocarbon derivative
- 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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