1.0 2010-04-08 22:12:25 UTC 2019-11-26 03:13:12 UTC FDB016414 Carthamone Isolated from flowers of Carthamus tinctorius (safflower). Carthamone is found in safflower, fats and oils, and herbs and spices. C21H20O11 448.3769 448.100561482 5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexa-2,5-diene-1,4-dione carthamone 86579-00-2 OCC1OC(OC2=C(C(=O)\C=C\C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/b6-3+ SBAFZBVZGFUKPK-ZZXKWVIFSA-N belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Acryloyl compounds Enols Enones Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes P-benzoquinones Polyols Primary alcohols Secondary alcohols Styrenes Vinylogous acids Vinylogous esters 1-hydroxy-2-unsubstituted benzenoid Acetal Acryloyl-group Alcohol Alpha,beta-unsaturated ketone Aromatic heteromonocyclic compound Benzenoid Carbonyl group Cyclic ketone Enol Enone Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-benzoquinone Phenol Polyol Primary alcohol Quinone Secondary alcohol Styrene Vinylogous acid Vinylogous ester Chalcones and dihydrochalcones logp 0.41 ALOGPS logs -2.67 ALOGPS solubility 9.58e-01 g/l ALOGPS logp -0.34 ChemAxon pka_strongest_acidic 7.34 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexa-2,5-diene-1,4-dione ChemAxon average_mass 448.3769 ChemAxon mono_mass 448.100561482 ChemAxon smiles OCC1OC(OC2=C(C(=O)\C=C\C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O ChemAxon formula C21H20O11 ChemAxon inchi InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/b6-3+ ChemAxon inchikey SBAFZBVZGFUKPK-ZZXKWVIFSA-N ChemAxon polar_surface_area 191.05 ChemAxon refractivity 109.4 ChemAxon polarizability 42.24 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22625 Specdb::CMs 45352 Specdb::CMs 168358 Specdb::MsMs 73056 Specdb::MsMs 73057 Specdb::MsMs 73058 Specdb::MsMs 132135 Specdb::MsMs 132136 Specdb::MsMs 132137 Specdb::MsMs 2663848 Specdb::MsMs 2663849 Specdb::MsMs 2663850 Specdb::MsMs 3015483 Specdb::MsMs 3015484 Specdb::MsMs 3015485 Specdb::NmrOneD 140410 Specdb::NmrOneD 140411 Specdb::NmrOneD 140412 Specdb::NmrOneD 140413 Specdb::NmrOneD 140414 Specdb::NmrOneD 140415 Specdb::NmrOneD 140416 Specdb::NmrOneD 140417 Specdb::NmrOneD 140418 Specdb::NmrOneD 140419 Specdb::NmrOneD 140420 Specdb::NmrOneD 140421 Specdb::NmrOneD 140422 Specdb::NmrOneD 140423 Specdb::NmrOneD 140424 Specdb::NmrOneD 140425 Specdb::NmrOneD 140426 Specdb::NmrOneD 140427 Specdb::NmrOneD 140428 Specdb::NmrOneD 140429 HMDB37377 #<Reference:0x000055ce30e84230> Fats and oils Unknown generic Herbs and Spices Unknown generic Safflower Type 1 specific Carthamus tinctorius 4222