1.0 2010-04-08 22:10:12 UTC 2019-11-26 03:06:55 UTC FDB012508 Cyclobrassinone Isolated from Brassica oleracea variety gongylodes (kohlrabi). Cyclobrassinone is found in brassicas. Cyclobrassinone C11H8N2O2S 232.258 232.0306482 2-methoxy-4H,9H-[1,3]thiazino[6,5-b]indol-4-one 2-methoxy-9H-[1,3]thiazino[6,5-b]indol-4-one 156953-82-1 COC1=NC(=O)C2=C(NC3=C2C=CC=C3)S1 InChI=1S/C11H8N2O2S/c1-15-11-13-9(14)8-6-4-2-3-5-7(6)12-10(8)16-11/h2-5,12H,1H3 YCFLCHMHGBXTCU-UHFFFAOYSA-N belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoles Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Aromatic heteropolycyclic compounds Alkyl aryl ethers Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrroles Vinylogous amides Alkyl aryl ether Aromatic heteropolycyclic compound Azacycle Benzenoid Ether Heteroaromatic compound Hydrocarbon derivative Indole Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Vinylogous amide logp 2.10 ALOGPS logs -3.13 ALOGPS solubility 1.73e-01 g/l ALOGPS logp 2.26 ChemAxon pka_strongest_acidic 9.59 ChemAxon pka_strongest_basic -8 ChemAxon iupac 2-methoxy-4H,9H-[1,3]thiazino[6,5-b]indol-4-one ChemAxon average_mass 232.258 ChemAxon mono_mass 232.0306482 ChemAxon smiles COC1=NC(=O)C2=C(NC3=C2C=CC=C3)S1 ChemAxon formula C11H8N2O2S ChemAxon inchi InChI=1S/C11H8N2O2S/c1-15-11-13-9(14)8-6-4-2-3-5-7(6)12-10(8)16-11/h2-5,12H,1H3 ChemAxon inchikey YCFLCHMHGBXTCU-UHFFFAOYSA-N ChemAxon polar_surface_area 54.45 ChemAxon refractivity 61.9 ChemAxon polarizability 22.99 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18276 Specdb::CMs 133942 Specdb::CMs 141676 Specdb::MsMs 64989 Specdb::MsMs 64990 Specdb::MsMs 64991 Specdb::MsMs 122292 Specdb::MsMs 122293 Specdb::MsMs 122294 Specdb::MsMs 2720976 Specdb::MsMs 2720977 Specdb::MsMs 2720978 Specdb::MsMs 2958384 Specdb::MsMs 2958385 Specdb::MsMs 2958386 HMDB34209 #<Reference:0x000055ce3229d2f8> Brassicas Unknown generic 3705