{"id":17210,"npaid":"NPA017210","original_name":"Phaeosphaerin B","mol_formula":"C30H26O10","mol_weight":"546.5280","exact_mass":"546.1526","inchikey":"PBRJZUIAKJICQX-BGUSSPSCSA-N","smiles":"C[C@H]1C[C@]23[C@@H](C(=C4C(=O)C=C(C5=C4C2=C6C7=C5C(=CC(=O)C7=C(C(=C6[C@@]3(O1)C(=O)C)OC)O)OC)OC)O)OC","cluster_id":4450,"node_id":389,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H26O10/c1-10-9-29-23-21-17(26(35)28(29)39-6)13(33)8-15(37-4)19(21)18-14(36-3)7-12(32)16-20(18)22(23)24(27(38-5)25(16)34)30(29,40-10)11(2)31/h7-8,10,28,34-35H,9H2,1-6H3/t10-,28+,29+,30-/m0/s1","m_plus_h":"547.1599","m_plus_na":"569.1418","origin_reference":{"doi":"10.1021/np200614h","pmid":22276650,"authors":"Li, Gang; Wang, Haiying; Zhu, Rongxiu; Sun, Lingmei; Wang, Lining; Li, Ming; Li, Yaoyao; Liu, Yongqing; Zhao, Zuntian; Lou, Hongxiang","title":"Phaeosphaerins A-F, cytotoxic perylenequinones from an endolichenic fungus, Phaeosphaeria sp","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"2","pages":"142-147"},"origin_organism":{"id":483,"type":"Fungus","genus":"Phaeosphaeria","species":"sp.","taxon":{"id":668,"name":"Phaeosphaeria","rank":"genus","taxon_db":"mycobank","external_id":"3951","ncbi_id":55067,"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":663,"name":"Phaeosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"81637","ncbi_id":5020}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np200614h","structure_smiles":"C[C@H]1C[C@]23[C@@H](C(=C4C(=O)C=C(C5=C4C2=C6C7=C5C(=CC(=O)C7=C(C(=C6[C@@]3(O1)C(=O)C)OC)O)OC)OC)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010583"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},"smiles":"[H][C@]1(C)C[C@@]23C4=C5C(=C(OC)C(O)=C6C(=O)C=C(OC)C(=C56)C5=C4C(C(=O)C=C5OC)=C(O)[C@@]2([H])OC)[C@@]3(O1)C(C)=O","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=PBRJZUIAKJICQX-BGUSSPSCSA-N","subclass":{"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."},"ancestors":["Alkyl aryl ethers","Anisoles","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Dialkyl ethers","Enols","Ethers","Hydrocarbon derivatives","Ketones","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenalenes","Phenalenones","Phenanthrenes and derivatives","Phenanthrols","Phenol ethers","Tetrahydrofurans","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 phenanthrols. These are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.","substituents":["Phenanthrol","Phenalen-1-one","Phenalen","2-naphthol","Naphthalene","Aryl ketone","Anisole","Alkyl aryl ether","Vinylogous ester","Vinylogous acid","Tetrahydrofuran","Ketone","Oxacycle","Organoheterocyclic compound","Ether","Enol","Dialkyl ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002654","name":"Phenalenones","chemont_id":"CHEMONTID:0002654","description":"Compounds containing a phenalene ring system, which carries a keto group."},{"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/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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/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/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/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/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ortho- and peri-fused tricyclic hydrocarbon (CHEBI:51120)","naphthols (CHEBI:25392)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enol (CHEBI:33823)","oxolanes (CHEBI:26912)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenanthrol (CHEBI:25962)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","phenanthrenes (CHEBI:25961)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Bisnaphthalenes"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}