| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:52:36 UTC |
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| Update Date | 2016-11-09 01:19:04 UTC |
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| Accession Number | CHEM030412 |
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| Identification |
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| Common Name | Yucalexin P17 |
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| Class | Small Molecule |
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| Description | Yucalexin P17 is found in root vegetables. Yucalexin P17 is a constituent of cassava roots (Manihot esculenta). |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C20H30O3 |
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| Average Molecular Mass | 318.450 g/mol |
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| Monoisotopic Mass | 318.219 g/mol |
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| CAS Registry Number | 119642-82-9 |
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| IUPAC Name | 7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-3-one |
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| Traditional Name | 7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
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| SMILES | CC1(C)C(O)C(=O)CC2(C)C3CC(O)C(C)(C=C)C=C3CCC12 |
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| InChI Identifier | InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3 |
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| InChI Key | OKNGHMJLXXXEEZ-UHFFFAOYSA-N |
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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 | - Pimarane diterpenoid
- Diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fvi-0091000000-c6ec8c7e9a670d2ecde5 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0592-2072900000-0825a8690513696f1cfe | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uxr-0029000000-91d28aa635e940c58e18 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-4194000000-249ef47cc23bb7e6964b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9230000000-c434c4afc7b5b60e0e38 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0029000000-2e5e26a426699497192d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0069000000-5cafbe62bcfe9f19a49d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fe0-4092000000-06344d796fa8933728df | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-788187bcec2ad87cff4e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0069000000-9aa3169cca7e2b8004d9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gca-0094000000-47182290fd74ac353bf9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gb9-0049000000-7487ef20ba4997d9600f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0794000000-631256555a15c9056f35 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f6x-9570000000-9b0cad5d31ae05c49c55 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0036752 |
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| FooDB ID | FDB015690 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00057814 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 35014233 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 14191204 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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