1.0 2010-04-08 22:10:37 UTC 2015-07-20 22:57:34 UTC FDB013280 Isotrichodermin From Fusarium culmorum and Fusarium roseum 12,13-Epoxy-acetate(3alpha)-tichothec-9-en-3-ol 12,13-Epoxy-trichothec-9-ene-3-ol acetate Isotrichodermin Tichothec-9-en-3-ol, 12,13-epoxy-, acetate, (3alpha)- C17H24O4 292.3701 292.167459256 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate 91423-90-4 CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)CCC21C InChI=1S/C17H24O4/c1-10-5-6-15(3)13(7-10)21-14-12(20-11(2)18)8-16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3 OZXJPPYWZVBMGW-UHFFFAOYSA-N belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. Trichothecenes Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Dialkyl ethers Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Trichothecene skeleton logp 2.16 ALOGPS logs -3.39 ALOGPS solubility 1.19e-01 g/l ALOGPS logp 2.14 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate ChemAxon average_mass 292.3701 ChemAxon mono_mass 292.167459256 ChemAxon smiles CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)CCC21C ChemAxon formula C17H24O4 ChemAxon inchi InChI=1S/C17H24O4/c1-10-5-6-15(3)13(7-10)21-14-12(20-11(2)18)8-16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3 ChemAxon inchikey OZXJPPYWZVBMGW-UHFFFAOYSA-N ChemAxon polar_surface_area 48.06 ChemAxon refractivity 76.97 ChemAxon polarizability 31.76 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18809 Specdb::CMs 164205 Specdb::MsMs 11240 Specdb::MsMs 11241 Specdb::MsMs 11242 Specdb::MsMs 17912 Specdb::MsMs 17913 Specdb::MsMs 17914 Specdb::MsMs 2762077 Specdb::MsMs 2762078 Specdb::MsMs 2762079 Specdb::MsMs 2947551 Specdb::MsMs 2947552 Specdb::MsMs 2947553 HMDB34738 #<Reference:0x000055ce317ec9f8>