1.0 2010-04-08 22:04:55 UTC 2025-11-18 22:30:03 UTC FDB001313 Withanolide B Constituent of the leaves of Lycium chinense (Chinese boxthorn). Withanolide B is found in tea and herbs and spices. Lycium substance B Withanolide B C28H38O5 454.5983 454.271924326 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one 56973-41-2 CC(C1CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C)C1CC(C)=C(C)C(=O)O1 InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3 ZTEVDTFJUUJBLP-UHFFFAOYSA-N belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Withanolides and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds Cyclic alcohols and derivatives Cyclohexenones Dialkyl ethers Dihydropyranones Enoate esters Epoxides Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxepanes Tertiary alcohols Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclohexenone Dialkyl ether Dihydropyranone Enoate ester Ether Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Oxirane Pyran Tertiary alcohol Withanolide-skeleton logp 3.51 ALOGPS logs -5.06 ALOGPS solubility 3.95e-03 g/l ALOGPS melting_point Mp 260-265° logp 4.78 ChemAxon pka_strongest_acidic 13.1 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one ChemAxon average_mass 454.5983 ChemAxon mono_mass 454.271924326 ChemAxon smiles CC(C1CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C)C1CC(C)=C(C)C(=O)O1 ChemAxon formula C28H38O5 ChemAxon inchi InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3 ChemAxon inchikey ZTEVDTFJUUJBLP-UHFFFAOYSA-N ChemAxon polar_surface_area 76.13 ChemAxon refractivity 125.5 ChemAxon polarizability 51.52 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17604 Specdb::CMs 41698 Specdb::CMs 133897 Specdb::CMs 141631 Specdb::MsMs 8294 Specdb::MsMs 8295 Specdb::MsMs 8296 Specdb::MsMs 10211 Specdb::MsMs 10212 Specdb::MsMs 10213 Specdb::MsMs 14966 Specdb::MsMs 14967 Specdb::MsMs 14968 Specdb::MsMs 16883 Specdb::MsMs 16884 Specdb::MsMs 16885 Specdb::MsMs 2446816 Specdb::MsMs 2446817 Specdb::MsMs 2446818 Specdb::MsMs 2516457 Specdb::MsMs 2516458 Specdb::MsMs 2516459 HMDB30020 #<Reference:0x000055ce304a7668> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442