1.0 2010-04-08 22:09:31 UTC 2025-11-18 23:25:24 UTC FDB011220 Coagulin R 3-glucoside Constituent of Physalis peruviana (Cape gooseberry). Coagulin R 3-glucoside is found in fruits. (3b,14a,17b,20S,22R)-14,20-Epoxy-3,17-dihydroxy-1-oxowitha-5,24-dienolide 3-O-b-D-glucopyranoside Coagulin R 3-glucoside Coagulin R 3-O-b-D-glucopyranoside C34H48O11 632.7383 632.319662378 16-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one 16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one 221695-66-5 CC1=C(C)C(=O)OC(C1)C1(C)OC23CCC1(O)C2(C)CCC1C3CC=C2CC(CC(=O)C12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C34H48O11/c1-16-12-24(44-28(40)17(16)2)32(5)34(41)11-10-33(45-32)21-7-6-18-13-19(42-29-27(39)26(38)25(37)22(15-35)43-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41H,7-15H2,1-5H3 BVSRDECOTMKNFS-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 Acetals Cyclic alcohols and derivatives Dialkyl ethers Dihydropyranones Diterpene glycosides Diterpene lactones Diterpenoids Enoate esters Hydrocarbon derivatives Ketones Lactones Monocarboxylic acids and derivatives Monosaccharides Naphthofurans O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxosteroids Polyols Primary alcohols Secondary alcohols Steroidal glycosides Tertiary alcohols Tetrahydrofurans 1-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Dihydropyranone Diterpene glycoside Diterpene lactone Diterpenoid Enoate ester Ether Glycosyl compound Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Monosaccharide Naphthofuran O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Pyran Secondary alcohol Steroidal glycoside Terpene glycoside Tertiary alcohol Tetrahydrofuran Withanolide-glycoside logp 0.89 ALOGPS logs -3.50 ALOGPS solubility 1.98e-01 g/l ALOGPS melting_point Mp 210-211° logp 1.52 ChemAxon pka_strongest_acidic 12.17 ChemAxon pka_strongest_basic -3 ChemAxon iupac 16-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one ChemAxon average_mass 632.7383 ChemAxon mono_mass 632.319662378 ChemAxon smiles CC1=C(C)C(=O)OC(C1)C1(C)OC23CCC1(O)C2(C)CCC1C3CC=C2CC(CC(=O)C12C)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C34H48O11 ChemAxon inchi InChI=1S/C34H48O11/c1-16-12-24(44-28(40)17(16)2)32(5)34(41)11-10-33(45-32)21-7-6-18-13-19(42-29-27(39)26(38)25(37)22(15-35)43-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41H,7-15H2,1-5H3 ChemAxon inchikey BVSRDECOTMKNFS-UHFFFAOYSA-N ChemAxon polar_surface_area 172.21 ChemAxon refractivity 159.21 ChemAxon polarizability 68.9 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 95544 Specdb::MsMs 95545 Specdb::MsMs 95546 Specdb::MsMs 159822 Specdb::MsMs 159823 Specdb::MsMs 159824 Specdb::MsMs 2379639 Specdb::MsMs 2379640 Specdb::MsMs 2379641 Specdb::MsMs 2558643 Specdb::MsMs 2558644 Specdb::MsMs 2558645 Specdb::CMs 588454 Specdb::CMs 588455 Specdb::CMs 588456 Specdb::CMs 588457 Specdb::CMs 588458 Specdb::CMs 588459 Specdb::CMs 588460 Specdb::CMs 588461 Specdb::CMs 588462 Specdb::CMs 588463 Specdb::CMs 588464 Specdb::CMs 588465 Specdb::CMs 588466 Specdb::CMs 588467 Specdb::CMs 588468 Specdb::CMs 588469 Specdb::CMs 588470 Specdb::CMs 588471 Specdb::CMs 588472 Specdb::CMs 588473 Specdb::CMs 588474 Specdb::CMs 588475 Specdb::CMs 588476 Specdb::CMs 588477 Specdb::CMs 588478 HMDB33207 #<Reference:0x000055ce304f2000> Fruits Unknown generic