1.0 2010-04-08 22:14:17 UTC 2019-11-26 03:17:23 UTC FDB019323 Physagulin G Constituent of the famine food Physalis angulata (cutleaf ground cherry). Physagulin G is found in herbs and spices and fruits. Physagulin G C36H50O15 722.7732 722.31497093 2,16,17-trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate 2,16,17-trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate 148076-22-6 CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C InChI=1S/C36H50O15/c1-15-18(14-47-31-27(43)26(42)25(41)22(13-37)50-31)11-21(49-30(15)44)16(2)36-29(51-36)28(48-17(3)38)35(46)20-12-24(40)34(45)9-6-7-23(39)33(34,5)19(20)8-10-32(35,36)4/h6-7,16,19-22,24-29,31,37,40-43,45-46H,8-14H2,1-5H3 LBNOIKRBLYMNFW-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 12-hydroxysteroids 14-hydroxysteroids 6-hydroxysteroids Acetals Cyclic alcohols and derivatives Cyclohexenones Dialkyl ethers Dicarboxylic acids and derivatives Dihydropyranones Diterpene glycosides Diterpene lactones Diterpenoids Enoate esters Epoxides Hydrocarbon derivatives Lactones Monosaccharides Naphthalenes Naphthopyrans O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxosteroids Polyols Primary alcohols Secondary alcohols Steroid esters Steroidal glycosides Tertiary alcohols 1-oxosteroid 10-hydroxysteroid 12-hydroxysteroid 14-hydroxysteroid 5-hydroxysteroid 6-hydroxysteroid Acetal 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 Diterpene glycoside Diterpene lactone Diterpenoid Enoate ester Ether Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketone Lactone Monosaccharide Naphthalene Naphthopyran O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Oxosteroid Polyol Primary alcohol Pyran Secondary alcohol Steroid ester Steroidal glycoside Terpene glycoside Tertiary alcohol Withanolide-skeleton logp 0.24 ALOGPS logs -2.98 ALOGPS solubility 7.53e-01 g/l ALOGPS logp -0.87 ChemAxon pka_strongest_acidic 12.11 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2,16,17-trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate ChemAxon average_mass 722.7732 ChemAxon mono_mass 722.31497093 ChemAxon smiles CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C ChemAxon formula C36H50O15 ChemAxon inchi InChI=1S/C36H50O15/c1-15-18(14-47-31-27(43)26(42)25(41)22(13-37)50-31)11-21(49-30(15)44)16(2)36-29(51-36)28(48-17(3)38)35(46)20-12-24(40)34(45)9-6-7-23(39)33(34,5)19(20)8-10-32(35,36)4/h6-7,16,19-22,24-29,31,37,40-43,45-46H,8-14H2,1-5H3 ChemAxon inchikey LBNOIKRBLYMNFW-UHFFFAOYSA-N ChemAxon polar_surface_area 242.27 ChemAxon refractivity 172.85 ChemAxon polarizability 74.09 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 761363 Specdb::CMs 761364 Specdb::CMs 761365 Specdb::CMs 761366 Specdb::CMs 761367 Specdb::CMs 761368 Specdb::CMs 761369 Specdb::CMs 761370 Specdb::CMs 761371 Specdb::CMs 761372 Specdb::CMs 761373 Specdb::CMs 761374 Specdb::CMs 761375 Specdb::CMs 761376 Specdb::CMs 761377 Specdb::CMs 761378 Specdb::CMs 761379 Specdb::CMs 761380 Specdb::CMs 761381 Specdb::CMs 761382 Specdb::CMs 761383 Specdb::CMs 761384 Specdb::CMs 761385 Specdb::CMs 761386 Specdb::CMs 761387 Specdb::NmrOneD 35302 Specdb::NmrOneD 35303 Specdb::NmrOneD 35304 Specdb::NmrOneD 35305 Specdb::NmrOneD 35306 Specdb::NmrOneD 35307 Specdb::NmrOneD 35308 Specdb::NmrOneD 35309 Specdb::NmrOneD 35310 Specdb::NmrOneD 35311 Specdb::NmrOneD 35312 Specdb::NmrOneD 35313 Specdb::NmrOneD 35314 Specdb::NmrOneD 35315 Specdb::NmrOneD 35316 Specdb::NmrOneD 35317 Specdb::NmrOneD 35318 Specdb::NmrOneD 35319 Specdb::NmrOneD 35320 Specdb::NmrOneD 35321 Specdb::MsMs 80391 Specdb::MsMs 80392 Specdb::MsMs 80393 Specdb::MsMs 141249 Specdb::MsMs 141250 Specdb::MsMs 141251 Specdb::MsMs 2320691 Specdb::MsMs 2320692 Specdb::MsMs 2320693 Specdb::MsMs 2614006 Specdb::MsMs 2614007 Specdb::MsMs 2614008 HMDB39694 #<Reference:0x00007f09192376d8> Fruits Unknown generic Herbs and Spices Unknown generic