Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 10:43:34 UTC |
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Updated at | 2022-09-12 10:43:35 UTC |
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NP-MRD ID | NP0327809 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,4r,9s,12r,16s)-4-hydroxy-5-isopropyl-1,12-dimethyl-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-5,7-dien-11-one |
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Description | (1S,2S,4R,9S,12R,16S)-4-hydroxy-1,12-dimethyl-5-(propan-2-yl)-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-5,7-dien-11-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,2s,4r,9s,12r,16s)-4-hydroxy-5-isopropyl-1,12-dimethyl-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-5,7-dien-11-one is found in Juniperus sabina. Based on a literature review very few articles have been published on (1S,2S,4R,9S,12R,16S)-4-hydroxy-1,12-dimethyl-5-(propan-2-yl)-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadeca-5,7-dien-11-one. |
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Structure | CC(C)C1=CC2=C[C@@H]3OC(=O)[C@]4(C)CCC[C@](C)([C@H]34)[C@@H]2C[C@H]1O InChI=1S/C20H28O3/c1-11(2)13-8-12-9-16-17-19(3,14(12)10-15(13)21)6-5-7-20(17,4)18(22)23-16/h8-9,11,14-17,21H,5-7,10H2,1-4H3/t14-,15-,16+,17+,19+,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O3 |
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Average Mass | 316.4410 Da |
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Monoisotopic Mass | 316.20384 Da |
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IUPAC Name | (1S,2S,4R,9S,12R,16S)-4-hydroxy-1,12-dimethyl-5-(propan-2-yl)-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-5,7-dien-11-one |
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Traditional Name | (1S,2S,4R,9S,12R,16S)-4-hydroxy-5-isopropyl-1,12-dimethyl-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-5,7-dien-11-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CC2=C[C@@H]3OC(=O)[C@]4(C)CCC[C@](C)([C@H]34)[C@@H]2C[C@H]1O |
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InChI Identifier | InChI=1S/C20H28O3/c1-11(2)13-8-12-9-16-17-19(3,14(12)10-15(13)21)6-5-7-20(17,4)18(22)23-16/h8-9,11,14-17,21H,5-7,10H2,1-4H3/t14-,15-,16+,17+,19+,20-/m1/s1 |
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InChI Key | UKHCINVIBHIKPN-YDMYOYKNSA-N |
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Experimental Spectra |
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| Not Available | 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 | |
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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
- Naphthofuran
- Gamma butyrolactone
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- 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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