{"id":3992,"npaid":"NPA003992","original_name":"Hierridin B","mol_formula":"C23H40O3","mol_weight":"364.5700","exact_mass":"364.2977","inchikey":"VNEAIGHVYDWTTQ-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCCCCC1=CC(=CC(=C1O)OC)OC","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25-2)19-22(26-3)23(20)24/h18-19,24H,4-17H2,1-3H3","m_plus_h":"365.3050","m_plus_na":"387.2869","origin_reference":{"doi":"10.1016/s0031-9422(98)00440-3","pmid":null,"authors":"Papendorf, Olaf; Koenig, Gabriele M.; Wright, Anthony D.","title":"Hierridin B and 2,4-dimethoxy-6-heptadecyl-phenol, secondary metabolites from the cyanobacterium Phormidium ectocarpi with antiplasmodial activity","journal":"Phytochemistry","year":1998,"volume":"49","issue":"8","pages":"2383-2386"},"origin_organism":{"id":2317,"type":"Bacterium","genus":"Phormidium","species":"ectocarpi","taxon":{"id":492,"name":"Phormidium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1198,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":491,"name":"Phormidiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(98)00440-3","structure_smiles":"CCCCCCCCCCCCCCCC1=CC(=CC(=C1O)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0077625"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"CCCCCCCCCCCCCCCC1=CC(OC)=CC(OC)=C1O","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=VNEAIGHVYDWTTQ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"ancestors":["4-alkoxyphenols","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Chemical entities","Dimethoxybenzenes","Ethers","Hydrocarbon derivatives","Methoxybenzenes","Methoxyphenols","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds"],"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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.","substituents":["M-dimethoxybenzene","Dimethoxybenzene","Methoxyphenol","4-alkoxyphenol","Phenoxy compound","Methoxybenzene","Phenol ether","Anisole","Alkyl aryl ether","Monocyclic benzene moiety","Ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004628","name":"4-alkoxyphenols","chemont_id":"CHEMONTID:0004628","description":"Phenols that carry an alkoxy group at the 4-position of the benzene ring."},{"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/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/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":["dimethoxybenzene (CHEBI:51681)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Catechols with side chains"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}