1.0 2010-04-08 22:13:28 UTC 2015-07-21 06:24:55 UTC FDB018038 Epoxyfumitremorgin C From Aspergillus fumigatus Epoxyfumitremorgin C C22H23N3O4 393.4357 393.168856239 8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0¹,³.0⁴,¹².0⁵,¹⁰.0¹⁶,²⁰]henicosa-4(12),5(10),6,8-tetraene-15,21-dione 8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0¹,³.0⁴,¹².0⁵,¹⁰.0¹⁶,²⁰]henicosa-4(12),5(10),6,8-tetraene-15,21-dione COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C22OC12 InChI=1S/C22H23N3O4/c1-11(2)9-16-18-17(13-7-6-12(28-3)10-14(13)23-18)19-22(29-19)21(27)24-8-4-5-15(24)20(26)25(16)22/h6-7,9-10,15-16,19,23H,4-5,8H2,1-3H3 XBJWPHYIDCHMPQ-UHFFFAOYSA-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 1,3-oxazepines 2,5-dioxopiperazines 3-alkylindoles Alkyl aryl ethers Alpha amino acids and derivatives Anisoles Azacyclic compounds Carbonyl compounds Epoxides Heteroaromatic compounds Hydrocarbon derivatives Lactams N-alkylpiperazines Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic 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 Meta-oxazepine N-alkylpiperazine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxirane Piperazine Pyrrole Pyrrolidine Tertiary carboxylic acid amide logp 2.10 ALOGPS logs -2.60 ALOGPS solubility 9.94e-01 g/l ALOGPS logp 2.32 ChemAxon pka_strongest_acidic 14.67 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0¹,³.0⁴,¹².0⁵,¹⁰.0¹⁶,²⁰]henicosa-4(12),5(10),6,8-tetraene-15,21-dione ChemAxon average_mass 393.4357 ChemAxon mono_mass 393.168856239 ChemAxon smiles COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C22OC12 ChemAxon formula C22H23N3O4 ChemAxon inchi InChI=1S/C22H23N3O4/c1-11(2)9-16-18-17(13-7-6-12(28-3)10-14(13)23-18)19-22(29-19)21(27)24-8-4-5-15(24)20(26)25(16)22/h6-7,9-10,15-16,19,23H,4-5,8H2,1-3H3 ChemAxon inchikey XBJWPHYIDCHMPQ-UHFFFAOYSA-N ChemAxon polar_surface_area 78.17 ChemAxon refractivity 105.81 ChemAxon polarizability 42.38 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22281 Specdb::CMs 173607 Specdb::MsMs 77817 Specdb::MsMs 77818 Specdb::MsMs 77819 Specdb::MsMs 138036 Specdb::MsMs 138037 Specdb::MsMs 138038 Specdb::MsMs 2363867 Specdb::MsMs 2363868 Specdb::MsMs 2363869 Specdb::MsMs 2601707 Specdb::MsMs 2601708 Specdb::MsMs 2601709 HMDB38643 #<Reference:0x000055ce2f54b6d8>