1.0 2010-04-08 22:04:55 UTC 2019-11-26 02:56:16 UTC FDB001302 (1alpha,3beta,20S,22R,24S,25S)-Pubescenin Constituent of Physalis pubescens (ground cherry). (1alpha,3beta,20S,22R,24S,25S)-Pubescenin is found in fruits. C34H52O10 620.7707 620.356047884 4-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one 4-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one 100217-93-4 CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC2(C)OC2(C)C(=O)O1 InChI=1S/C34H52O10/c1-16(23-14-32(3)34(5,44-32)30(40)43-23)20-8-9-21-19-7-6-17-12-18(41-29-28(39)27(38)26(37)24(15-35)42-29)13-25(36)33(17,4)22(19)10-11-31(20,21)2/h6,16,18-29,35-39H,7-15H2,1-5H3 OVHWHMIFHTVFRU-UHFFFAOYSA-N belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated. Withanolide glycosides and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aliphatic heteropolycyclic compounds 1,4-dioxepanes 1-hydroxysteroids Acetals Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Delta valerolactones Delta-5-steroids Dialkyl ethers Diterpene glycosides Diterpene lactones Diterpenoids Epoxides Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroidal glycosides 1,4-dioxepane 1-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Delta valerolactone Delta-5-steroid Delta_valerolactone Dialkyl ether Dioxepane Diterpene glycoside Diterpene lactone Diterpenoid Ether Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxysteroid Lactone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Polyol Primary alcohol Secondary alcohol Steroidal glycoside Terpene glycoside Withanolide-glycoside logp 1.99 ALOGPS logs -4.08 ALOGPS solubility 5.19e-02 g/l ALOGPS melting_point Mp 188-189° logp 1.64 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one ChemAxon average_mass 620.7707 ChemAxon mono_mass 620.356047884 ChemAxon smiles CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC2(C)OC2(C)C(=O)O1 ChemAxon formula C34H52O10 ChemAxon inchi InChI=1S/C34H52O10/c1-16(23-14-32(3)34(5,44-32)30(40)43-23)20-8-9-21-19-7-6-17-12-18(41-29-28(39)27(38)26(37)24(15-35)42-29)13-25(36)33(17,4)22(19)10-11-31(20,21)2/h6,16,18-29,35-39H,7-15H2,1-5H3 ChemAxon inchikey OVHWHMIFHTVFRU-UHFFFAOYSA-N ChemAxon polar_surface_area 158.44 ChemAxon refractivity 158.37 ChemAxon polarizability 69.78 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47226 Specdb::MsMs 47227 Specdb::MsMs 47228 Specdb::MsMs 167847 Specdb::MsMs 167848 Specdb::MsMs 167849 Specdb::MsMs 2705606 Specdb::MsMs 2705607 Specdb::MsMs 2705608 Specdb::MsMs 3003430 Specdb::MsMs 3003431 Specdb::MsMs 3003432 Specdb::CMs 20465 Specdb::CMs 543931 Specdb::CMs 543932 Specdb::CMs 543933 Specdb::CMs 543934 Specdb::CMs 543935 Specdb::CMs 543936 Specdb::CMs 543937 Specdb::CMs 543938 Specdb::CMs 543939 Specdb::CMs 543940 Specdb::CMs 543941 Specdb::CMs 543942 Specdb::CMs 543943 Specdb::CMs 543944 Specdb::CMs 543945 Specdb::CMs 543946 Specdb::CMs 543947 Specdb::CMs 543948 Specdb::CMs 543949 Specdb::CMs 543950 Specdb::CMs 543951 Specdb::CMs 543952 Specdb::CMs 543953 Specdb::CMs 543954 HMDB30011 #<Reference:0x000055ce33507088> Fruits Unknown generic