Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:11:54 UTC |
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Update Date | 2016-11-09 01:19:25 UTC |
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Accession Number | CHEM032180 |
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Identification |
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Common Name | Solanocardinol |
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Class | Small Molecule |
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Description | Alkaloid from roots of Lycopersicon pimpinellifolium (currant tomato). 22-Isopimpifolidine is found in garden tomato. |
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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 | Value | Source |
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Pimpifolidine | HMDB |
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Chemical Formula | C27H45NO3 |
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Average Molecular Mass | 431.651 g/mol |
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Monoisotopic Mass | 431.340 g/mol |
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CAS Registry Number | 138665-46-0 |
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IUPAC Name | 10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosane-7,22-diol |
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Traditional Name | 10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]pentacosane-7,22-diol |
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SMILES | CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1 |
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InChI Identifier | InChI=1S/C27H45NO3/c1-15-13-27(30)24(28-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,28-30H,5-14H2,1-4H3 |
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InChI Key | ZHFCFFSSVSIEIR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as solanocapsine-type alkaloids. These are steroidal alkaloids with a structure that is characterized by a docosahydronaphth[2,1:4',5']indene ring system fused to a pyrano[3,2-b]pyridine moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal alkaloids |
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Direct Parent | Solanocapsine-type alkaloids |
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Alternative Parents | |
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Substituents | - Solanocapsine skeleton
- 23-hydroxysteroid
- 3-hydroxysteroid
- Hydroxysteroid
- Azasteroid
- Alkaloid or derivatives
- Oxane
- Piperidine
- Cyclic alcohol
- Secondary alcohol
- Hemiacetal
- Oxacycle
- Secondary amine
- Azacycle
- Organoheterocyclic compound
- Secondary aliphatic amine
- Alcohol
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | splash10-11pi-1424900000-eb011db8396e14ea3c7c | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-03di-5122290000-9506c1f6540e75dd506f | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 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 | splash10-01q9-0011900000-36a85dd75a2ec3d6d5ff | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0230-6069600000-b1ba434fb5005af81a78 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9034000000-172eb6acd6f67d327fb6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0100900000-b949c409cb83fbdb31f1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-1401900000-8d72889143988ad13c49 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-46142027663ee3676b4a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000900000-f1698e1bad247bcaa16d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000900000-541706e9269bc6ebe443 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01si-0001900000-10ce5a6f3c1c22e03757 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q9-0001900000-4cd9ae3fdf127416787b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01q9-0223900000-171d8962e9bb5d019944 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0c00-3912000000-e177ac64c5ddfc367e15 | 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 | HMDB0038836 |
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FooDB ID | FDB020574 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 73802037 |
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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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