1.0 2010-04-08 22:13:28 UTC 2018-05-29 01:34:36 UTC FDB018037 Fumitremorgin C Production by Aspergillus fumigatus and Neosartorya fischeri SM-Q Tryptoquivaline C22H25N3O3 379.4522 379.189591681 (1S,12S,15S)-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-14,20-dione (1S,12S,15S)-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-14,20-dione 118974-02-0 COC1=CC=C2C(NC3=C2C[C@@H]2N([C@H]3C=C(C)C)C(=O)[C@@H]3CCCN3C2=O)=C1 InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1 DBEYVIGIPJSTOR-FHWLQOOXSA-N belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Beta carbolines Organic compounds Organoheterocyclic compounds Indoles and derivatives Pyridoindoles Aromatic heteropolycyclic compounds 2,5-dioxopiperazines 3-alkylindoles Alkyl aryl ethers Alpha amino acids and derivatives Anisoles Azacyclic compounds Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams N-alkylpiperazines Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrroles Pyrrolidines Tertiary carboxylic acid amides 1,4-diazinane 2,5-dioxopiperazine 3-alkylindole Alkyl aryl ether Alpha-amino acid or derivatives Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-carboline Carbonyl group Carboxamide group Carboxylic acid derivative Dioxopiperazine Ether Heteroaromatic compound Hydrocarbon derivative Indole Lactam N-alkylpiperazine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperazine Pyrrole Pyrrolidine Tertiary carboxylic acid amide aromatic ether indole alkaloid organic heteropentacyclic compound Solid logp 2.20 ALOGPS logs -2.99 ALOGPS solubility 3.90e-01 g/l ALOGPS melting_point Mp 259.5 - 260.5° (synthetic) logp 2.11 ChemAxon pka_strongest_acidic 15.11 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (1S,12S,15S)-7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraene-14,20-dione ChemAxon average_mass 379.4522 ChemAxon mono_mass 379.189591681 ChemAxon smiles COC1=CC=C2C(NC3=C2C[C@@H]2N([C@H]3C=C(C)C)C(=O)[C@@H]3CCCN3C2=O)=C1 ChemAxon formula C22H25N3O3 ChemAxon inchi InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1 ChemAxon inchikey DBEYVIGIPJSTOR-FHWLQOOXSA-N ChemAxon polar_surface_area 65.64 ChemAxon refractivity 106.57 ChemAxon polarizability 42.52 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25457 Specdb::CMs 130867 Specdb::CMs 138601 Specdb::MsMs 322399 Specdb::MsMs 322400 Specdb::MsMs 322401 Specdb::MsMs 370303 Specdb::MsMs 370304 Specdb::MsMs 370305 Specdb::MsMs 2829139 Specdb::MsMs 2829140 Specdb::MsMs 2829141 Specdb::MsMs 2853364 Specdb::MsMs 2853365 Specdb::MsMs 2853366 Specdb::NmrOneD 340968 Specdb::NmrOneD 340969 Specdb::NmrOneD 340970 Specdb::NmrOneD 340971 Specdb::NmrOneD 340972 Specdb::NmrOneD 340973 Specdb::NmrOneD 340974 Specdb::NmrOneD 340975 Specdb::NmrOneD 340976 Specdb::NmrOneD 340977 Specdb::NmrOneD 340978 Specdb::NmrOneD 340979 Specdb::NmrOneD 340980 Specdb::NmrOneD 340981 Specdb::NmrOneD 340982 Specdb::NmrOneD 340983 Specdb::NmrOneD 340984 Specdb::NmrOneD 340985 Specdb::NmrOneD 340986 Specdb::NmrOneD 340987 HMDB38642 #<Reference:0x000055ce2f4aa350>