{"id":33118,"npaid":"NPA033118","original_name":"Guanipiperazine B","mol_formula":"C23H23N7O3","mol_weight":"445.4830","exact_mass":"445.1862","inchikey":"IBOGMHPJDKMKDZ-GJZGRUSLSA-N","smiles":"NC1=NC2=C([NH]C(OC3=CC=C4C=C3OC3=CC=C(C=C3)C[C@H]3CN[C@H](CN3)C4)=N2)C(=O)[NH]1","cluster_id":9548,"node_id":6392,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H23N7O3/c24-22-28-20-19(21(31)30-22)27-23(29-20)33-17-6-3-13-8-15-11-25-14(10-26-15)7-12-1-4-16(5-2-12)32-18(17)9-13/h1-6,9,14-15,25-26H,7-8,10-11H2,(H4,24,27,28,29,30,31)/t14-,15-/m0/s1","m_plus_h":"446.1935","m_plus_na":"468.1754","origin_reference":{"doi":"10.1039/d0sc06135b","pmid":34164059,"authors":"Shi, Jing; Xu, Xiang; Liu, Pei Yi; Hu, Yi Ling; Zhang, Bo; Jiao, Rui Hua; Bashiri, Ghader; Tan, Ren Xiang; Ge, Hui Ming","title":"Discovery and biosynthesis of guanipiperazine from a NRPS-like pathway","journal":"Chemical Science","year":2021,"volume":"12","issue":"8","pages":"2925-2930"},"origin_organism":{"id":2035,"type":"Bacterium","genus":"Streptomyces","species":"chrestomyceticus","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/d0sc06135b","structure_smiles":"NC1=NC2=C([NH]C(OC3=CC=C4C=C3OC3=CC=C(C=C3)C[C@H]3CN[C@H](CN3)C4)=N2)C(=O)[NH]1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002582"}],"classyfire":{"class":null,"smiles":"NC1=NC2=C(NC(OC3=CC=C4C[C@H]5CN[C@H](CN5)CC5=CC=C(OC3=C4)C=C5)=N2)C(=O)N1","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=IBOGMHPJDKMKDZ-GJZGRUSLSA-N","subclass":null,"ancestors":["6-oxopurines","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Benzenoids","Carboximidamides","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Diazinanes","Diazines","Ethers","Guanidines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyrimidines","Hypoxanthines","Imidazoles","Imidazopyrimidines","Lactams","Lignans, neolignans and related compounds","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Piperazines","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Purines and purine derivatives","Purinones","Pyrimidines and pyrimidine derivatives","Pyrimidones","Secondary amines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001392","name":"Lignans, neolignans and related compounds","chemont_id":"CHEMONTID:0001392","description":"Plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed."},"description":"This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.","substituents":["Oxyneolignan skeleton","Alpha-amino acid amide","Purinone","Hypoxanthine","Alpha-amino acid or derivatives","6-oxopurine","Purine","Imidazopyrimidine","Pyrimidone","Benzenoid","Pyrimidine","Piperazine","1,6-dihydropyrimidine","Hydropyrimidine","1,4-diazinane","Heteroaromatic compound","Imidazole","Azole","Lactam","Guanidine","Amino acid or derivatives","Oxacycle","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Secondary amine","Ether","Secondary aliphatic amine","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Organooxygen compound","Organonitrogen compound","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001392","name":"Lignans, neolignans and related compounds","chemont_id":"CHEMONTID:0001392","description":"Plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000246","name":"Hypoxanthines","chemont_id":"CHEMONTID:0000246","description":"Compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001505","name":"6-oxopurines","chemont_id":"CHEMONTID:0001505","description":"Purines that carry a C=O group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000291","name":"Pyrimidones","chemont_id":"CHEMONTID:0000291","description":"Compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000189","name":"Piperazines","chemont_id":"CHEMONTID:0000189","description":"Compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002202","name":"Hydropyrimidines","chemont_id":"CHEMONTID:0002202","description":"Compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000078","name":"Imidazoles","chemont_id":"CHEMONTID:0000078","description":"Compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}