Mrv0541 05061310402D 27 28 0 0 0 0 999 V2000 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 5 1 0 0 0 0 12 8 2 0 0 0 0 14 1 1 0 0 0 0 14 2 1 0 0 0 0 14 5 2 0 0 0 0 15 6 2 0 0 0 0 15 7 1 0 0 0 0 15 8 1 0 0 0 0 16 9 2 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 19 13 2 0 0 0 0 19 17 1 0 0 0 0 20 13 1 0 0 0 0 21 18 1 0 0 0 0 21 20 2 0 0 0 0 22 17 2 0 0 0 0 22 21 1 0 0 0 0 23 16 1 0 0 0 0 24 18 2 0 0 0 0 25 22 1 0 0 0 0 26 3 1 0 0 0 0 26 19 1 0 0 0 0 27 4 1 0 0 0 0 27 20 1 0 0 0 0 M END > <DATABASE_ID> FDB018241 > <DATABASE_NAME> foodb > <SMILES> COC1=CC(OC)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC=C(C)C > <INCHI_IDENTIFIER> InChI=1S/C22H24O5/c1-14(2)5-11-17-19(26-3)13-20(27-4)21(22(17)25)18(24)12-8-15-6-9-16(23)10-7-15/h5-10,12-13,23,25H,11H2,1-4H3/b12-8+ > <INCHI_KEY> UVBDKJHYMQEAQV-XYOKQWHBSA-N > <FORMULA> C22H24O5 > <MOLECULAR_WEIGHT> 368.423 > <EXACT_MASS> 368.162373878 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 40.94928960386925 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one > <ALOGPS_LOGP> 3.84 > <JCHEM_LOGP> 5.346419133666666 > <ALOGPS_LOGS> -5.05 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.074017945822584 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.967821636175678 > <JCHEM_PKA_STRONGEST_BASIC> -4.581513469344819 > <JCHEM_POLAR_SURFACE_AREA> 75.99000000000001 > <JCHEM_REFRACTIVITY> 108.00799999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.26e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 4'-O-methylxanthohumol > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB018241 > <GENERIC_NAME> 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone $$$$