1.0 2010-04-08 22:15:09 UTC 2019-11-26 03:19:13 UTC FDB020623 Caffeoylcycloartenol Constituent of Phalaris canariensis (canary grass). Caffeoylcycloartenol is found in cereals and cereal products. Caffeoylcycloartenol C39H56O4 588.8595 588.41786028 7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 75884-34-3 CC(CCC=C(C)C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C4(C)C InChI=1S/C39H56O4/c1-25(2)9-8-10-26(3)28-17-19-37(7)32-15-14-31-35(4,5)33(18-20-38(31)24-39(32,38)22-21-36(28,37)6)43-34(42)16-12-27-11-13-29(40)30(41)23-27/h9,11-13,16,23,26,28,31-33,40-41H,8,10,14-15,17-22,24H2,1-7H3/b16-12+ QKNCKSQAXGWPIK-FOWTUZBSSA-N belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cycloartanols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cycloartanols and derivatives Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Catechols Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Steroid esters Styrenes Triterpenoids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 9b,19-cyclo-lanostane-skeleton Alpha,beta-unsaturated carboxylic ester Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Cycloartane-skeleton Cycloartanol-skeleton Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Steroid ester Styrene Triterpenoid logp 7.95 ALOGPS logs -7.08 ALOGPS solubility 4.86e-05 g/l ALOGPS logp 9.97 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 588.8595 ChemAxon mono_mass 588.41786028 ChemAxon smiles CC(CCC=C(C)C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C4(C)C ChemAxon formula C39H56O4 ChemAxon inchi InChI=1S/C39H56O4/c1-25(2)9-8-10-26(3)28-17-19-37(7)32-15-14-31-35(4,5)33(18-20-38(31)24-39(32,38)22-21-36(28,37)6)43-34(42)16-12-27-11-13-29(40)30(41)23-27/h9,11-13,16,23,26,28,31-33,40-41H,8,10,14-15,17-22,24H2,1-7H3/b16-12+ ChemAxon inchikey QKNCKSQAXGWPIK-FOWTUZBSSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 175.56 ChemAxon polarizability 72.52 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21468 Specdb::CMs 46979 Specdb::CMs 282827 Specdb::CMs 414375 Specdb::CMs 414376 Specdb::CMs 414377 Specdb::CMs 414378 Specdb::CMs 414379 Specdb::MsMs 313756 Specdb::MsMs 313757 Specdb::MsMs 313758 Specdb::MsMs 359314 Specdb::MsMs 359315 Specdb::MsMs 359316 Specdb::MsMs 2271741 Specdb::MsMs 2271742 Specdb::MsMs 2271743 Specdb::MsMs 3067781 Specdb::MsMs 3067782 Specdb::MsMs 3067783 HMDB40807 #<Reference:0x000055ce3275d4a0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic