{"id":7555,"npaid":"NPA007555","original_name":"2-chloro-1,3-dimethoxy-5-methylbenzene","mol_formula":"C9H11ClO2","mol_weight":"186.6380","exact_mass":"186.0448","inchikey":"IOXKXMFPMHDABX-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C(=C1)OC)Cl)OC","cluster_id":3365,"node_id":2545,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H11ClO2/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5H,1-3H3","m_plus_h":"187.0521","m_plus_na":"209.0340","origin_reference":{"doi":"10.1016/0031-9422(91)80050-B","pmid":null,"authors":"Okamoto, Kenji; Sakai, Takuo; Shimada, Atsushi; Shirai, Ryoko; Sakamoto, Hideki; Yoshida, Satoshi; Ojima, Fumihiro; Ishiguro, Yukio; Kawagishi, Hirokazu","title":"Antimicrobial chlorinated orcinol derivatives from mycelia of Hericium erinaceum","journal":"Phytochemistry","year":1993,"volume":"34","issue":"5","pages":"1445-1446"},"origin_organism":{"id":944,"type":"Fungus","genus":"Hericium","species":"erinaceum","taxon":{"id":1502,"name":"Hericium","rank":"genus","taxon_db":"mycobank","external_id":"17740","ncbi_id":40459,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1500,"name":"Hericiaceae","rank":"family","taxon_db":"mycobank","external_id":"80854","ncbi_id":40458}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0031-9422(91)80050-B","structure_smiles":"CC1=CC(=C(C(=C1)OC)Cl)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0084700"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"COC1=CC(C)=CC(OC)=C1Cl","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=IOXKXMFPMHDABX-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},"ancestors":["Alkyl aryl ethers","Anisoles","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Chemical entities","Chlorobenzenes","Dimethoxybenzenes","Ethers","Halobenzenes","Hydrocarbon derivatives","Methoxybenzenes","Organic compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","Phenol ethers","Phenoxy compounds","Toluenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.","substituents":["M-dimethoxybenzene","Dimethoxybenzene","Phenoxy compound","Anisole","Phenol ether","Alkyl aryl ether","Toluene","Chlorobenzene","Halobenzene","Aryl chloride","Aryl halide","Ether","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Organochloride","Organohalogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004111","name":"Dimethoxybenzenes","chemont_id":"CHEMONTID:0004111","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","toluenes (CHEBI:27024)","organochlorine compound (CHEBI:36683)","aromatic ether (CHEBI:35618)","organic molecule (CHEBI:72695)","dimethoxybenzene (CHEBI:51681)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","haloarene (CHEBI:50887)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}