Mrv0541 02241218522D          

 26 27  0  0  0  0            999 V2000
    0.0041    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4262   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 18 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016545

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+

> <INCHI_KEY>
ORXQGKIUCDPEAJ-YRNVUSSQSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55185448619768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
5.200525077666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.71882399904212

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.647146199482834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896190778256668

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
103.5257

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthohumol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016545

> <GENERIC_NAME>
Xanthohumol

$$$$