1.0 2010-04-08 22:11:19 UTC 2025-11-19 00:47:19 UTC FDB014511 Brein Constituent of Manila elemi resin (Canarium communis), Baccharis rhomboidalis, Euphorbia subspecies, Farfugium subspecies and others [CCD]. Brein is found in sunflower. 12-Ursene-3b,16b-diol Brein C30H50O2 442.7168 442.381080844 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-diol 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol 31575-82-3 CC1CCC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3 VJFLMYRRJUWADI-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 Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols 12-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Triterpenoid logp 6.11 ALOGPS logs -5.89 ALOGPS solubility 5.75e-04 g/l ALOGPS melting_point Mp 221-222° logp 6.16 ChemAxon pka_strongest_acidic 19.49 ChemAxon pka_strongest_basic -0.22 ChemAxon iupac 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-diol ChemAxon average_mass 442.7168 ChemAxon mono_mass 442.381080844 ChemAxon smiles CC1CCC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C ChemAxon formula C30H50O2 ChemAxon inchi InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3 ChemAxon inchikey VJFLMYRRJUWADI-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 133.5 ChemAxon polarizability 55.05 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 7985 Specdb::MsMs 7986 Specdb::MsMs 7987 Specdb::MsMs 9098 Specdb::MsMs 9099 Specdb::MsMs 9100 Specdb::MsMs 14657 Specdb::MsMs 14658 Specdb::MsMs 14659 Specdb::MsMs 15770 Specdb::MsMs 15771 Specdb::MsMs 15772 Specdb::MsMs 2740273 Specdb::MsMs 2740274 Specdb::MsMs 2740275 Specdb::MsMs 2939196 Specdb::MsMs 2939197 Specdb::MsMs 2939198 Specdb::CMs 17424 Specdb::CMs 44551 Specdb::CMs 160469 HMDB0035769 Sunflower Type 1 specific Helianthus annuus 4232