{"id":1103,"npaid":"NPA001103","original_name":"Hypocrellin B","mol_formula":"C30H24O9","mol_weight":"528.5130","exact_mass":"528.1420","inchikey":"SBMXTMAIKRQSQE-UHFFFAOYSA-N","smiles":"CC1=C(C2=C(C(=C3C(=O)C=C(C4=C5C(=CC(=O)C6=C(C(=C(C1)C(=C56)C2=C43)OC)O)OC)OC)O)OC)C(=O)C","cluster_id":756,"node_id":389,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,34-35H,7H2,1-6H3","m_plus_h":"529.1493","m_plus_na":"551.1312","origin_reference":{"doi":"10.1055/s-2006-960121","pmid":1775581,"authors":"Kishi, T; Tahara, S; Taniguchi, N; Tsuda, M; Tanaka, C; Takahashi, S","title":"New perylenequinones from Shiraia bambusicola","journal":"Planta Medica","year":1991,"volume":"57","issue":"4","pages":"376-379"},"origin_organism":{"id":859,"type":"Fungus","genus":"Shiraia","species":"bambusicola","taxon":{"id":731,"name":"Shiraia","rank":"genus","taxon_db":"mycobank","external_id":"5025","ncbi_id":224419,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":730,"name":"Shiraiaceae","rank":"family","taxon_db":"mycobank","external_id":"803884","ncbi_id":224418}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1055/s-2006-960121","structure_smiles":"CC1=C(C2=C(C(=C3C(=O)C=C(C4=C5C(=CC(=O)C6=C(C(=C(C1)C(=C56)C2=C43)OC)O)OC)OC)O)OC)C(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007222"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002903","name":"Perylenequinones","chemont_id":"CHEMONTID:0002903","description":"Heterocyclic compounds characterized by  two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds."},"smiles":"COC1=CC(=O)C2=C(O)C(OC)=C3CC(C)=C(C(C)=O)C4=C(OC)C(O)=C5C(=O)C=C(OC)C6=C1C2=C3C4=C56","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=SBMXTMAIKRQSQE-UHFFFAOYSA-N","subclass":null,"ancestors":["Alkyl aryl ethers","Anisoles","Anthracenes","Benzenoids","Carbonyl compounds","Chemical entities","Ethers","Hydrocarbon derivatives","Ketones","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Perylenequinones","Phenanthrenes and derivatives","Phenanthrols","Phenol ethers","Vinylogous acids","Vinylogous esters"],"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 perylenequinones. These are heterocyclic compounds characterized by  two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds.","substituents":["Perylenequinone","Phenanthrol","Anthracene","Phenanthrene","1-naphthol","2-naphthol","Anisole","Alkyl aryl ether","Vinylogous ester","Vinylogous acid","Ketone","Ether","Organic oxygen compound","Organooxygen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002903","name":"Perylenequinones","chemont_id":"CHEMONTID:0002903","description":"Heterocyclic compounds characterized by  two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003007","name":"Phenanthrols","chemont_id":"CHEMONTID:0003007","description":"Compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"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/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenanthrol (CHEBI:25962)","anthracenes (CHEBI:46955)","naphthols (CHEBI:25392)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enol (CHEBI:33823)","ketone (CHEBI:17087)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthalenone (CHEBI:25479)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","phenanthrenes (CHEBI:25961)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Bisnaphthalenes"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}