Mrv0541 02241212132D          

 25 27  0  0  0  0            999 V2000
   -3.7714    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9149   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6293   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  8 19  2  0  0  0  0
 15 20  1  0  0  0  0
  3 21  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>
FDB001653

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OCC(C2=O)C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9,15,21-23H,8,10H2,1-2H3

> <INCHI_KEY>
UYDQKAKPHFFLDY-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.3698

> <EXACT_MASS>
340.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.90976298536516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
4.456225113333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.454908929322874

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7135139759240205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9173470558691994

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
95.91929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-dihydrowighteone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001653

> <GENERIC_NAME>
(+)-Dihydrowighteone

$$$$