1.0 2010-04-08 22:12:00 UTC 2019-11-26 03:12:06 UTC FDB015717 Yucalexin A16 Stress metabolite of cassava root (Manihot esculenta). Yucalexin A16 is found in root vegetables. ent-16a-Hydroxy-13-atisen-3-one Yucalexin A16 C20H30O2 302.451 302.224580204 16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-6-one 16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-6-one 119642-81-8 CC1(O)CC23CCC4C(C)(C)C(=O)CCC4(C)C2CC1C=C3 InChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3 AFZCVSRIUXFFJO-UHFFFAOYSA-N belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. Atisane diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic homopolycyclic compounds Alkaloids and derivatives Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Organic oxides Tertiary alcohols Alcohol Aliphatic homopolycyclic compound Alkaloid or derivatives Atisane diterpenoid Carbonyl group Cyclic alcohol Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Tertiary alcohol logp 3.41 ALOGPS logs -4.65 ALOGPS solubility 6.84e-03 g/l ALOGPS logp 3.62 ChemAxon pka_strongest_acidic 19.75 ChemAxon pka_strongest_basic -0.72 ChemAxon iupac 16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadec-13-en-6-one ChemAxon average_mass 302.451 ChemAxon mono_mass 302.224580204 ChemAxon smiles CC1(O)CC23CCC4C(C)(C)C(=O)CCC4(C)C2CC1C=C3 ChemAxon formula C20H30O2 ChemAxon inchi InChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3 ChemAxon inchikey AFZCVSRIUXFFJO-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 89.36 ChemAxon polarizability 35.24 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18129 Specdb::CMs 45030 Specdb::CMs 174692 Specdb::MsMs 98628 Specdb::MsMs 98629 Specdb::MsMs 98630 Specdb::MsMs 163590 Specdb::MsMs 163591 Specdb::MsMs 163592 Specdb::MsMs 2719938 Specdb::MsMs 2719939 Specdb::MsMs 2719940 Specdb::MsMs 2959041 Specdb::MsMs 2959042 Specdb::MsMs 2959043 HMDB36775 #<Reference:0x000055ce300dd078> Root vegetables Unknown generic