{"id":29862,"npaid":"NPA029862","original_name":"3-methoxyaplysiatoxin","mol_formula":"C33H49BrO10","mol_weight":"685.6490","exact_mass":"684.2509","inchikey":"UXOISVYMJRJIJA-OBDIUVDCSA-N","smiles":"CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](OC)(O2)[C@H](C)CC3(C)C)[C@@H]1C)C1=C(Br)C=CC(O)=C1","cluster_id":2829,"node_id":2183,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H49BrO10/c1-18(9-12-25(39-7)23-13-22(36)10-11-24(23)34)30-20(3)27-16-33(43-30)31(5,6)15-19(2)32(40-8,44-33)17-29(38)41-26(21(4)35)14-28(37)42-27/h10-11,13,18-21,25-27,30,35-36H,9,12,14-17H2,1-8H3/t18-,19+,20-,21+,25-,26+,27-,30+,32-,33-/m0/s1","m_plus_h":"685.2582","m_plus_na":"707.2401","origin_reference":{"doi":"10.3390/md12010115","pmid":24394406,"authors":"Gupta, DK; Kaur, P; Leong, ST; Tan, LT; Prinsep, MR; Chu, JJ","title":"Anti-Chikungunya viral activities of aplysiatoxin-related compounds from the marine cyanobacterium Trichodesmium erythraeum.","journal":"Marine Drugs","year":2014,"volume":"12","issue":"1","pages":"115-127"},"origin_organism":{"id":4618,"type":"Bacterium","genus":"Trichodesmium","species":"erythraeum","taxon":{"id":489,"name":"Trichodesmium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1205,"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":486,"name":"Microcoleaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892252}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md12010115","structure_smiles":"CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](OC)(O2)[C@H](C)CC3(C)C)[C@@H]1C)C1=C(Br)C=CC(O)=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](OC)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br","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=UXOISVYMJRJIJA-OBDIUVDCSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acetals","Alcohols and polyols","Aryl bromides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Benzylethers","Bromobenzenes","Bromophenols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Halobenzenes","Halophenols","Hydrocarbon derivatives","Ketals","Lactones","Macrolides and analogues","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","P-bromophenols","Phenols","Phenylpropanoids and polyketides","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","Benzylether","4-bromophenol","4-halophenol","1-hydroxy-2-unsubstituted benzenoid","Ketal","Phenol","Halobenzene","Bromobenzene","Benzenoid","Oxane","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Aryl halide","Aryl bromide","Secondary alcohol","Lactone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Ether","Dialkyl ether","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organobromide","Organohalogen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002542","name":"Benzylethers","chemont_id":"CHEMONTID:0002542","description":"Aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002769","name":"P-bromophenols","chemont_id":"CHEMONTID:0002769","description":"Bromophenols carrying a iodine at the C4 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001098","name":"Bromobenzenes","chemont_id":"CHEMONTID:0001098","description":"Organic compounds containing a bromine atom attached to a benzene ring."},{"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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001029","name":"Aryl bromides","chemont_id":"CHEMONTID:0001029","description":"Organic compounds containing the acyl bromide functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/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/C0001515","name":"Organobromides","chemont_id":"CHEMONTID:0001515","description":"Compounds containing a chemical bond between a carbon atom and a bromine atom."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzyl ether (CHEBI:59859)","bromophenol (CHEBI:33624)","ketal (CHEBI:59777)","organobromine compound (CHEBI:37141)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","halophenol (CHEBI:38856)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","acetal (CHEBI:59769)","organohalogen compound (CHEBI:36684)","organic heterocyclic compound (CHEBI:24532)","haloarene (CHEBI:50887)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Aplysiatoxins"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}