{"id":8828,"npaid":"NPA008828","original_name":"Applanatine A","mol_formula":"C17H26O3","mol_weight":"278.3920","exact_mass":"278.1882","inchikey":"SLJLUCPQAQEAOL-IRXDYDNUSA-N","smiles":"CC1=C(C(=C2C[C@@]([C@H](C2=C1)OC)(C)CO)C)CCOC","cluster_id":3722,"node_id":2107,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H26O3/c1-11-8-14-15(12(2)13(11)6-7-19-4)9-17(3,10-18)16(14)20-5/h8,16,18H,6-7,9-10H2,1-5H3/t16-,17-/m0/s1","m_plus_h":"279.1955","m_plus_na":"301.1774","origin_reference":{"doi":"10.1016/j.tet.2010.10.014","pmid":null,"authors":"Fushimi, Keiji; Horikawa, Madoka; Suzuki, Kaori; Sekiya, Atsushi; Kanno, Susumu; Shimura, Susumu; Kawagishi, Hirokazu","title":"Applanatines A-E from the culture broth of Ganoderma applanatum","journal":"Tetrahedron","year":2010,"volume":"66","issue":"48","pages":"9332-9335"},"origin_organism":{"id":106,"type":"Fungus","genus":"Ganoderma","species":"applanatum","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tet.2010.10.014","structure_smiles":"CC1=C(C(=C2C[C@@]([C@H](C2=C1)OC)(C)CO)C)CCOC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0039930"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},"smiles":"COCCC1=C(C)C=C2[C@H](OC)[C@](C)(CO)CC2=C1C","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=SLJLUCPQAQEAOL-IRXDYDNUSA-N","subclass":null,"ancestors":["Alcohols and polyols","Benzenoids","Chemical entities","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Indanes","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Primary alcohols"],"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 indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.","substituents":["Indane","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000027","name":"Indanes","chemont_id":"CHEMONTID:0000027","description":"Compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":["ether (CHEBI:25698)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","indanes (CHEBI:46940)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Illudalane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}