Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 03:55:54 UTC |
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Update Date | 2016-11-09 01:15:31 UTC |
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Accession Number | CHEM017099 |
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Identification |
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Common Name | Hydrastine |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - 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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Hydrastine, (R-(r*,r*))-isomer | MeSH | Hydrastine hydrochloride, (S-(r*,s*))-isomer | MeSH | Isocoryne | MeSH | beta-Hydrastine | MeSH | Hydrastine, (R-(r*,s*))-isomer | MeSH |
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Chemical Formula | C21H21NO6 |
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Average Molecular Mass | 383.400 g/mol |
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Monoisotopic Mass | 383.137 g/mol |
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CAS Registry Number | 118-08-1 |
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IUPAC Name | (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one |
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Traditional Name | hydrastine |
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SMILES | [H][C@@]1(OC(=O)C2=C1C=CC(OC)=C2OC)[C@]1([H])N(C)CCC2=CC3=C(OCO3)C=C12 |
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InChI Identifier | InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 |
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InChI Key | JZUTXVTYJDCMDU-MOPGFXCFSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Phthalide isoquinolines |
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Sub Class | Not Available |
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Direct Parent | Phthalide isoquinolines |
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Alternative Parents | |
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Substituents | - Phthalide isoquinoline
- Isobenzofuranone
- Benzofuranone
- Tetrahydroisoquinoline
- Phthalide
- Benzodioxole
- Isocoumaran
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Benzenoid
- Amino acid or derivatives
- Carboxylic acid ester
- Lactone
- Tertiary aliphatic amine
- Tertiary amine
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Ether
- Azacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Organic oxygen compound
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | splash10-001i-0009000000-1362c28e3ceb5d9c7d6f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001l-0309000000-aa1bcc3eebd9bc5ba7fa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01r7-1915000000-13003e2540cb363e9815 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-b119d1d59a4cc62755a9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0009000000-b7a2bb45d7970b70ed69 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-2239000000-a812e54b688e35658467 | 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 | 197835 |
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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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