1.0 2016-09-30 22:55:05 UTC 2020-04-22 15:10:56 UTC BMDB0002395 BMDB02395 Ursolic acid (3beta)-3-Hydroxyurs-12-en-28-Oic acid Malol Prunol Urson (3b)-3-Hydroxyurs-12-en-28-Oate (3b)-3-Hydroxyurs-12-en-28-Oic acid (3beta)-3-Hydroxyurs-12-en-28-Oate (3Β)-3-hydroxyurs-12-en-28-Oate (3Β)-3-hydroxyurs-12-en-28-Oic acid Ursolate (3beta)-3-Hydroxy-urs-12-en-28-Oate (3beta)-3-Hydroxy-urs-12-en-28-Oic acid 3beta-Hydroxy-12-ursen-28-ic acid 3beta-Hydroxy-urs-12-en-28-Oate 3beta-Hydroxy-urs-12-en-28-Oic acid 3beta-Hydroxyurs-12-en-28-Oate 3beta-Hydroxyurs-12-en-28-Oic acid 3-Epi-ursolic acid Merotaine (+)-Ursolic acid 3Β-hydroxyurs-12-en-28-Oic acid beta-Ursolic acid Β-ursolic acid Bungeolic acid Ursolisome UA Ursolic acid C30H48O3 456.711 456.360345406 (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ursolic acid 77-52-1 [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 WCGUUGGRBIKTOS-GPOJBZKASA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Triterpenoid Aliphatic homopolycyclic compounds Taraxastane, ursane and bauerane triterpenoids Taraxastane, ursane and bauerane triterpenoids Ursanes hydroxy monocarboxylic acid pentacyclic triterpenoid Solid logp 6.35 ALOGPS logs -5.89 ALOGPS logp 6.58 ChemAxon pka_strongest_acidic 4.74 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 456.711 ChemAxon mono_mass 456.360345406 ChemAxon smiles [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O ChemAxon formula C30H48O3 ChemAxon inchi InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 ChemAxon inchikey WCGUUGGRBIKTOS-GPOJBZKASA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 133.7 ChemAxon polarizability 54.51 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 2334 Specdb::CMs 13794 Specdb::CMs 31417 Specdb::CMs 38409 Specdb::CMs 132568 Specdb::CMs 140302 Specdb::MsMs 240742 Specdb::MsMs 240743 Specdb::MsMs 240744 Specdb::MsMs 242797 Specdb::MsMs 242798 Specdb::MsMs 242799 Specdb::MsMs 373699 Specdb::MsMs 373700 Specdb::MsMs 373701 Specdb::MsMs 373702 Specdb::MsMs 373703 Specdb::MsMs 373704 Specdb::MsMs 439852 Specdb::MsMs 439853 Specdb::MsMs 439854 Specdb::MsMs 439855 Specdb::MsMs 440229 Specdb::MsMs 440230 Specdb::MsMs 440231 Specdb::MsMs 440232 Specdb::MsMs 440233 Specdb::MsMs 450074 Specdb::MsMs 450075 Specdb::MsMs 450076 Specdb::MsMs 450077 FDB014373 58472 9908 64945 C08988 C00003558 CPD-14496 Ursolic acid