{"id":8914,"npaid":"NPA008914","original_name":"1-hydroxyboivinianin A","mol_formula":"C12H14O3","mol_weight":"206.2410","exact_mass":"206.0943","inchikey":"HNFTTYIOFJPHQE-GFCCVEGCSA-N","smiles":"CC1=CC(=C(C=C1)[C@]2(CCC(=O)O2)C)O","cluster_id":2076,"node_id":1661,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H14O3/c1-8-3-4-9(10(13)7-8)12(2)6-5-11(14)15-12/h3-4,7,13H,5-6H2,1-2H3/t12-/m1/s1","m_plus_h":"207.1016","m_plus_na":"229.0835","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00004","pmid":25763602,"authors":"Li, Xiao-Dong; Li, Xiao-Ming; Xu, Gang-Ming; Zhang, Peng; Wang, Bin-Gui","title":"Antimicrobial Phenolic Bisabolanes and Related Derivatives from Penicillium aculeatum SD-321, a Deep Sea Sediment-Derived Fungus","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"4","pages":"844-849"},"origin_organism":{"id":3745,"type":"Fungus","genus":"Penicillium","species":"aculeatum SD-321","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.5b00004","structure_smiles":"CC1=CC(=C(C=C1)[C@]2(CCC(=O)O2)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013886"}],"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":"Cc1ccc(c(O)c1)[C@@]1(C)CCC(=O)O1","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=HNFTTYIOFJPHQE-GFCCVEGCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001272","name":"Cresols","chemont_id":"CHEMONTID:0001272","description":"Aromatic compounds containing a methoxyphenol moiety."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Meta cresols","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Tetrahydrofurans","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 meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.","substituents":["M-cresol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Toluene","Monocyclic benzene moiety","Gamma butyrolactone","Tetrahydrofuran","Carboxylic acid ester","Lactone","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Carbonyl group","Organooxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},"intermediate_nodes":[],"alternative_parents":[{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["toluenes (CHEBI:27024)","phenols (CHEBI:33853)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","hydroxytoluene (CHEBI:24751)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","methoxybenzene (CHEBI:51683)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}