1.0 2010-04-08 22:15:03 UTC 2019-11-26 03:18:58 UTC FDB020468 Physapruin B Constituent of Physalis pruinosa (strawberry tomato). Physapruin B is found in fruits. Physapruin B C34H50O9 602.7554 602.345483198 7-butoxy-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-8-yl acetate 7-butoxy-14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-8-yl acetate CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O InChI=1S/C34H50O9/c1-8-9-17-41-33-13-10-11-25(36)30(33,6)23-12-14-29(5)32(39,24(23)19-27(33)42-22(4)35)15-16-34(29,40)31(7,38)26-18-20(2)21(3)28(37)43-26/h10-11,23-24,26-27,38-40H,8-9,12-19H2,1-7H3 BUTLOLBCWDNVGA-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 14-hydroxysteroids 17-hydroxysteroids Cyclic alcohols and derivatives Cyclohexenones Dialkyl ethers Dicarboxylic acids and derivatives Dihydropyranones Enoate esters Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Oxosteroids Steroid esters Tertiary alcohols 1-oxosteroid 14-hydroxysteroid 17-hydroxysteroid 20-hydroxysteroid Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclohexenone Dialkyl ether Dicarboxylic acid or derivatives Dihydropyranone Enoate ester Ether Hydrocarbon derivative Hydroxysteroid Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxosteroid Pyran Steroid ester Tertiary alcohol Withanolide-skeleton logp 2.97 ALOGPS logs -4.58 ALOGPS solubility 1.58e-02 g/l ALOGPS logp 3.94 ChemAxon pka_strongest_acidic 12.71 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 7-butoxy-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-8-yl acetate ChemAxon average_mass 602.7554 ChemAxon mono_mass 602.345483198 ChemAxon smiles CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O ChemAxon formula C34H50O9 ChemAxon inchi InChI=1S/C34H50O9/c1-8-9-17-41-33-13-10-11-25(36)30(33,6)23-12-14-29(5)32(39,24(23)19-27(33)42-22(4)35)15-16-34(29,40)31(7,38)26-18-20(2)21(3)28(37)43-26/h10-11,23-24,26-27,38-40H,8-9,12-19H2,1-7H3 ChemAxon inchikey BUTLOLBCWDNVGA-UHFFFAOYSA-N ChemAxon polar_surface_area 139.59 ChemAxon refractivity 159.7 ChemAxon polarizability 65.51 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8864 Specdb::MsMs 8865 Specdb::MsMs 8866 Specdb::MsMs 15536 Specdb::MsMs 15537 Specdb::MsMs 15538 Specdb::MsMs 2734823 Specdb::MsMs 2734824 Specdb::MsMs 2734825 Specdb::MsMs 2974218 Specdb::MsMs 2974219 Specdb::MsMs 2974220 Specdb::CMs 24334 Specdb::CMs 46891 Specdb::CMs 473546 Specdb::CMs 473547 Specdb::CMs 473548 Specdb::CMs 473549 Specdb::CMs 473550 Specdb::CMs 473551 Specdb::CMs 473552 Specdb::CMs 473553 Specdb::CMs 473554 Specdb::CMs 473555 Specdb::CMs 473556 Specdb::CMs 473557 Specdb::CMs 792161 HMDB40671 #<Reference:0x000055ce30a9cf78> Fruits Unknown generic