1.0 2010-04-08 22:11:03 UTC 2018-05-29 01:09:20 UTC FDB014039 Cytochalasin Opho Mycotoxin production by Phomopsis species Cytochalasin Opho C28H37NO4 451.5977 451.272258677 3-benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-1H,2H,3H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-1-one 3-benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-2H,3H,6H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-1-one 108050-26-6 CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(O)\C=C/C(C)(O)C1 InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-25,30-31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13- UMHVFKLUODBPSC-JUDANRDHSA-N belongs to the class of organic compounds known as cytochalasans. These are fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D, H, and K. Cytochalasans Organic compounds Alkaloids and derivatives Cytochalasans Aromatic heteropolycyclic compounds Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Hydrocarbon derivatives Isoindoles Isoindolones Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Polyols Pyrrolidine-2-ones Secondary alcohols Secondary carboxylic acid amides Tertiary alcohols 2-pyrrolidone Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Carbocyclic cytochalasan skeleton Carbonyl group Carboxamide group Carboxylic acid derivative Cytochalasan Hydrocarbon derivative Isoindole Isoindole or derivatives Isoindoline Isoindolone Lactam Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Pyrrolidine Pyrrolidone Secondary alcohol Secondary carboxylic acid amide Tertiary alcohol logp 3.12 ALOGPS logs -4.47 ALOGPS solubility 1.55e-02 g/l ALOGPS melting_point Mp 187-188° logp 2.83 ChemAxon pka_strongest_acidic 13.7 ChemAxon pka_strongest_basic -0.49 ChemAxon iupac 3-benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-1H,2H,3H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-1-one ChemAxon average_mass 451.5977 ChemAxon mono_mass 451.272258677 ChemAxon smiles CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(O)\C=C/C(C)(O)C1 ChemAxon formula C28H37NO4 ChemAxon inchi InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-25,30-31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13- ChemAxon inchikey UMHVFKLUODBPSC-JUDANRDHSA-N ChemAxon polar_surface_area 89.79 ChemAxon refractivity 132.61 ChemAxon polarizability 50.95 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17045 Specdb::CMs 44354 Specdb::CMs 149340 Specdb::MsMs 72366 Specdb::MsMs 72367 Specdb::MsMs 72368 Specdb::MsMs 131265 Specdb::MsMs 131266 Specdb::MsMs 131267 Specdb::MsMs 2423872 Specdb::MsMs 2423873 Specdb::MsMs 2423874 Specdb::MsMs 2515656 Specdb::MsMs 2515657 Specdb::MsMs 2515658 HMDB35366 #<Reference:0x000055ce3193daa0>