1.0 2010-04-08 22:13:20 UTC 2015-07-21 06:23:33 UTC FDB017840 7-Hydroxytrichodermol Mycotoxin from Myrothecium roridum 7-Hydroxytrichodermol 7alpha-Hydroxytrichodermol C15H22O4 266.3328 266.151809192 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-3',11'-diol 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-3',11'-diol 99624-08-5 CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)C(O)C1 InChI=1S/C15H22O4/c1-8-4-9(16)13(2)11(5-8)19-12-6-10(17)14(13,3)15(12)7-18-15/h5,9-12,16-17H,4,6-7H2,1-3H3 HSKDIWXLQLBLPQ-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 Cyclic alcohols and derivatives Dialkyl ethers Epoxides Hydrocarbon derivatives Oxacyclic compounds Oxanes Oxepanes Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Dialkyl ether Ether Hydrocarbon derivative Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Secondary alcohol Trichothecene skeleton logp 0.53 ALOGPS logs -1.47 ALOGPS solubility 8.98e+00 g/l ALOGPS melting_point Mp 214-215° logp 0.24 ChemAxon pka_strongest_acidic 14.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-3',11'-diol ChemAxon average_mass 266.3328 ChemAxon mono_mass 266.151809192 ChemAxon smiles CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)C(O)C1 ChemAxon formula C15H22O4 ChemAxon inchi InChI=1S/C15H22O4/c1-8-4-9(16)13(2)11(5-8)19-12-6-10(17)14(13,3)15(12)7-18-15/h5,9-12,16-17H,4,6-7H2,1-3H3 ChemAxon inchikey HSKDIWXLQLBLPQ-UHFFFAOYSA-N ChemAxon polar_surface_area 62.22 ChemAxon refractivity 69.44 ChemAxon polarizability 28.4 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9649 Specdb::CMs 45844 Specdb::CMs 149619 Specdb::NmrOneD 26842 Specdb::NmrOneD 26843 Specdb::NmrOneD 26844 Specdb::NmrOneD 26845 Specdb::NmrOneD 26846 Specdb::NmrOneD 26847 Specdb::NmrOneD 26848 Specdb::NmrOneD 26849 Specdb::NmrOneD 26850 Specdb::NmrOneD 26851 Specdb::NmrOneD 26852 Specdb::NmrOneD 26853 Specdb::NmrOneD 26854 Specdb::NmrOneD 26855 Specdb::NmrOneD 26856 Specdb::NmrOneD 26857 Specdb::NmrOneD 26858 Specdb::NmrOneD 26859 Specdb::NmrOneD 26860 Specdb::NmrOneD 26861 Specdb::MsMs 43452 Specdb::MsMs 43453 Specdb::MsMs 43454 Specdb::MsMs 161460 Specdb::MsMs 161461 Specdb::MsMs 161462 Specdb::MsMs 2799667 Specdb::MsMs 2799668 Specdb::MsMs 2799669 Specdb::MsMs 2882801 Specdb::MsMs 2882802 Specdb::MsMs 2882803 HMDB38476 #<Reference:0x000055ce3053fd78>