1.0 2016-09-30 22:54:54 UTC 2020-04-22 15:10:53 UTC BMDB0002385 BMDB02385 Celastrol (2R,4AS,6as,12BR,14as,14BR)-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-2-picenecarboxylic acid 3-Hydroxy-9beta,13alpha-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-Oic acid Tripterine (2R,4AS,6as,12BR,14as,14BR)-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-2-picenecarboxylate 3-Hydroxy-9b,13a-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-Oate 3-Hydroxy-9b,13a-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-Oic acid 3-Hydroxy-9beta,13alpha-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-Oate 3-Hydroxy-9β,13α-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-Oate 3-Hydroxy-9β,13α-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-Oic acid 3-Hydroxy-24-nor-2-oxo-1(10),3,5,7-friedelatetraen-29-Oic acid Tripterin (20alpha)-3-Hydroxy-2-oxo-d:a-friedo-24-noroleana-1(10),3,5,7-tetraen-29-Oate (20alpha)-3-Hydroxy-2-oxo-d:a-friedo-24-noroleana-1(10),3,5,7-tetraen-29-Oic acid 1,2,3,4,4a,5,6,6a, 11,12b,13,14,14a,14b-tetradecahydro-10-Hydroxy-2,4a,6a,9,12b, 14a-hexamethyl-11-oxo-2-picenecarboxylic acid C29H38O4 450.6096 450.277009704 (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid triterpene 34157-83-0 [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 KQJSQWZMSAGSHN-JJWQIEBTSA-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 Carboxylic acids Cyclic ketones Enols Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Enol Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Triterpenoid Aliphatic homopolycyclic compounds monocarboxylic acid pentacyclic triterpenoid Solid logp 6.10 ALOGPS logs -5.29 ALOGPS logp 5.33 ChemAxon pka_strongest_acidic 4.78 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid ChemAxon average_mass 450.6096 ChemAxon mono_mass 450.277009704 ChemAxon smiles [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O ChemAxon formula C29H38O4 ChemAxon inchi InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 ChemAxon inchikey KQJSQWZMSAGSHN-JJWQIEBTSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 132.75 ChemAxon polarizability 51.31 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 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 22927 Specdb::CMs 38403 Specdb::CMs 161429 Specdb::MsMs 316915 Specdb::MsMs 316916 Specdb::MsMs 316917 Specdb::MsMs 363286 Specdb::MsMs 363287 Specdb::MsMs 363288 Specdb::MsMs 439775 Specdb::MsMs 449923 Specdb::MsMs 449924 Specdb::MsMs 449925 Specdb::MsMs 2254147 Specdb::MsMs 2254364 Specdb::MsMs 2256221 Specdb::MsMs 2425255 Specdb::MsMs 2425256 Specdb::MsMs 2425257 Specdb::MsMs 2510464 Specdb::MsMs 2510465 Specdb::MsMs 2510466 FDB022989 109405 122724 C00029919 63959 Celastrol BMDBP02170 Calcium-activated potassium channel subunit beta-1 Q28067 KCNMB1 Enzyme