1.0 2010-04-08 22:06:48 UTC 2025-11-18 22:59:54 UTC FDB005710 Calenduladiol Calenduladiol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Calenduladiol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Calenduladiol can be found in sunflower, which makes calenduladiol a potential biomarker for the consumption of this food product. (+)-Lup-20(29)-ene-3beta,16beta-diol Lup-20(29)-ene-3,16-diol, (3beta,16beta)- Lup-20(29)-ene-3beta,16beta-diol C30H50O2 442.7168 442.381080844 (1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-4,17-diol (1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-4,17-diol 80-92-2 CC(=C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1 AJBZENLMTKDAEK-SKESNUHASA-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-alpha-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols 12-alpha-hydroxysteroid 12-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Triterpenoid logp 5.50 ALOGPS logs -6.06 ALOGPS solubility 3.83e-04 g/l ALOGPS logp 6.22 ChemAxon pka_strongest_acidic 19.49 ChemAxon pka_strongest_basic -0.26 ChemAxon iupac (1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-4,17-diol ChemAxon average_mass 442.7168 ChemAxon mono_mass 442.381080844 ChemAxon smiles CC(=C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O ChemAxon formula C30H50O2 ChemAxon inchi InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1 ChemAxon inchikey AJBZENLMTKDAEK-SKESNUHASA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 132.42 ChemAxon polarizability 54.55 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76686 Specdb::MsMs 76687 Specdb::MsMs 76688 Specdb::MsMs 136584 Specdb::MsMs 136585 Specdb::MsMs 136586 Specdb::MsMs 3602090 Specdb::MsMs 3602091 Specdb::MsMs 3602092 Specdb::MsMs 3602093 Specdb::MsMs 3602094 Specdb::MsMs 3602095 Sunflower Type 1 specific Helianthus annuus 4232