Mrv2104 06072104242D          

 26 27  0  0  0  0            999 V2000
   -4.2872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000615

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+

> <INCHI_KEY>
FWDXZNKYDTXGOT-GQCTYLIASA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.418

> <EXACT_MASS>
356.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00219721259473647

> <JCHEM_AVERAGE_POLARIZABILITY>
39.644172546884604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.628584422666666

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.440327549406263

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.778192319167099

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333693246420182

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
102.0241

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gingerenone A

> <JCHEM_VEBER_RULE>
0

$$$$