| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:27:39 UTC |
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| Update Date | 2016-11-09 01:22:50 UTC |
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| Accession Number | CHEM042958 |
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| Identification |
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| Common Name | meproscillarin |
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| Class | Small Molecule |
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| Description | Not Available |
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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 | C31H44O8 |
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| Average Molecular Mass | 544.685 g/mol |
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| Monoisotopic Mass | 544.304 g/mol |
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| CAS Registry Number | 33396-37-1 |
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| IUPAC Name | 5-[(2R,5S,11S,14S,15R)-5-{[(2S,5R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2H-pyran-2-one |
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| Traditional Name | 5-[(2R,5S,11S,14S,15R)-5-{[(2S,5R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pyran-2-one |
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| SMILES | [H][C@@]1(CC[C@]2(O)C3([H])CCC4=C[C@]([H])(CC[C@]4(C)C3([H])CC[C@]12C)O[C@@]1([H])OC([H])(C)[C@]([H])(OC)C([H])(O)C1([H])O)C1=COC(=O)C=C1 |
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| InChI Identifier | InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3/t17?,20-,21+,22?,23?,25?,26?,27-,28+,29-,30+,31-/m0/s1 |
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| InChI Key | RKWPZPDLTYBKCL-IEEWMSQCSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. |
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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 | Steroid lactones |
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| Direct Parent | Bufanolides and derivatives |
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| Alternative Parents | |
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| Substituents | - Bufanolide-skeleton
- Steroidal glycoside
- 14-hydroxysteroid
- Hydroxysteroid
- Delta-4-steroid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Pyranone
- Monosaccharide
- Pyran
- Oxane
- Cyclic alcohol
- Heteroaromatic compound
- Tertiary alcohol
- Lactone
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Acetal
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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 | splash10-0171-0009060000-113a90a02c1e677fbb1a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0309010000-fb733c1782852e5dbc95 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-1709000000-46b12ad3294e111b3b21 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00l6-1107190000-9d9558b814887e77fc71 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00lr-0009110000-61901b10def79242721e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00m0-2009000000-5115a2c93251ed8f34d2 | 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 | 36455 |
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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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