Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 05:52:40 UTC |
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Update Date | 2016-11-09 01:15:56 UTC |
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Accession Number | CHEM019166 |
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Identification |
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Common Name | Pimecrolimus |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - HMDB Contaminants - Urine
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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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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Novartis brand OF pimecrolimus | MeSH | 33-Epi-chloro-33-desoxyascomycin | MeSH | ASM 981 | MeSH | SDZ ASM 981 | MeSH | SDZ-ASM-981 | MeSH | Elidel | MeSH |
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Chemical Formula | C43H68ClNO11 |
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Average Molecular Mass | 810.460 g/mol |
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Monoisotopic Mass | 809.448 g/mol |
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CAS Registry Number | 137071-32-0 |
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IUPAC Name | (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(1E)-1-[(1R,3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone |
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Traditional Name | pimecrolimus |
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SMILES | [H]\C(=C(\C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@]([H])(C[C@@]2([H])C)OC)[C@]([H])(C[C@@]([H])(C)C\C(C)=C([H])\[C@@]([H])(CC)C(=O)C[C@]([H])(O)[C@@]1([H])C)OC)[C@]1([H])CC[C@@]([H])(Cl)[C@@]([H])(C1)OC |
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InChI Identifier | InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31+,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1 |
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InChI Key | KASDHRXLYQOAKZ-ZPSXYTITSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolide lactams |
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Sub Class | Not Available |
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Direct Parent | Macrolide lactams |
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Alternative Parents | |
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Substituents | - Macrolide lactam
- Alpha-amino acid ester
- Macrolide
- Alpha-amino acid or derivatives
- Cyclohexyl halide
- Oxane
- Piperidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Carboxylic acid ester
- Hemiacetal
- Ketone
- Lactam
- Lactone
- Secondary alcohol
- Cyclic ketone
- Organoheterocyclic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Organochloride
- Alkyl halide
- Alkyl chloride
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organohalogen compound
- Alcohol
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01ox-0210002930-d440298eb65687a3809b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0920601400-e3988c76b6076405afc3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-1931406000-3ed19ec3274acb021eca | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-0161126690-469f848b73fbd7181d96 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-0211020900-7c99a2530a147f5b56b1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02ac-3907502000-1fe8ca6eda8b0387dc25 | 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 | Not Available |
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FooDB ID | Not Available |
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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 | 16051947 |
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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 | Not Available |
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