1.0 2010-04-08 22:15:08 UTC 2019-11-26 03:19:10 UTC FDB020588 Isothankunic acid Constituent of Centella asiatica (Asiatic pennywort). Isothankunic acid is found in herbs and spices and green vegetables. Isothankunic acid C30H48O6 504.6985 504.345089268 8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,7,8,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 22882-19-5 CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35) BMPKVVLYKVNDQD-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic homopolycyclic compounds 3-hydroxysteroids 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Primary alcohols Secondary alcohols Tertiary alcohols 3-hydroxysteroid 7-hydroxysteroid 8-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Polyol Primary alcohol Secondary alcohol Steroid Tertiary alcohol Triterpenoid logp 3.57 ALOGPS logs -4.32 ALOGPS solubility 2.41e-02 g/l ALOGPS melting_point Mp 288-290° logp 3.22 ChemAxon pka_strongest_acidic 4.52 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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 504.6985 ChemAxon mono_mass 504.345089268 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O ChemAxon formula C30H48O6 ChemAxon inchi InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35) ChemAxon inchikey BMPKVVLYKVNDQD-UHFFFAOYSA-N ChemAxon polar_surface_area 118.22 ChemAxon refractivity 138.21 ChemAxon polarizability 57.11 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21866 Specdb::CMs 46959 Specdb::MsMs 314575 Specdb::MsMs 314576 Specdb::MsMs 314577 Specdb::MsMs 360358 Specdb::MsMs 360359 Specdb::MsMs 360360 Specdb::MsMs 2375078 Specdb::MsMs 2375079 Specdb::MsMs 2375080 Specdb::MsMs 2561028 Specdb::MsMs 2561029 Specdb::MsMs 2561030 HMDB40772 #<Reference:0x000055ce323b53c0> Green vegetables Unknown generic Herbs and Spices Unknown generic