1.0 2010-04-08 22:10:33 UTC 2025-11-18 23:41:46 UTC FDB013157 Phytolaccatoxin Isolated from seeds of Phytolacca americana (pokeberry). Phytolaccatoxin is found in fruits. Phytolaccatoxin C30H46O7 518.691 518.324353821 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid CC1(CO)C(O)C(O)CC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(O)=O)C(O)=O InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37) OWODMVTTWPVWQA-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 12-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Primary alcohols Secondary alcohols 12-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dicarboxylic acid or derivatives Hydrocarbon derivative Hydroxysteroid Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Secondary alcohol Steroid Triterpenoid logp 2.56 ALOGPS logs -4.42 ALOGPS solubility 1.98e-02 g/l ALOGPS logp 3.43 ChemAxon pka_strongest_acidic 4.12 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid ChemAxon average_mass 518.691 ChemAxon mono_mass 518.324353821 ChemAxon smiles CC1(CO)C(O)C(O)CC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(O)=O)C(O)=O ChemAxon formula C30H46O7 ChemAxon inchi InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37) ChemAxon inchikey OWODMVTTWPVWQA-UHFFFAOYSA-N ChemAxon polar_surface_area 135.29 ChemAxon refractivity 138.48 ChemAxon polarizability 58.01 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 58440 Specdb::MsMs 58441 Specdb::MsMs 58442 Specdb::MsMs 114381 Specdb::MsMs 114382 Specdb::MsMs 114383 Specdb::MsMs 3605500 Specdb::MsMs 3605501 Specdb::MsMs 3605502 Specdb::MsMs 3605503 Specdb::MsMs 3605504 Specdb::MsMs 3605505 Fruits Unknown generic