Mrv2104 03172310302D          

 27 28  0  0  0  0            999 V2000
   -4.6428    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    2.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    1.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    1.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718   -0.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7862    0.7919    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
  3 26  1  0  0  0  0
  2 25  1  0  0  0  0
 25 27  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002791

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O5/c1-15-4-5-16(12-21(15)26-2)6-9-18(23)14-19(24)10-7-17-8-11-20(25)22(13-17)27-3/h4-5,7-8,10-14,23,25H,6,9H2,1-3H3/b10-7+,18-14-

> <INCHI_KEY>
UIFLLPSWTMQZFE-YWAYREADSA-N

> <FORMULA>
C22H24O5

> <MOLECULAR_WEIGHT>
368.429

> <EXACT_MASS>
368.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.473946454983143e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.20840058378846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-methylphenyl)hepta-1,4-dien-3-one

> <JCHEM_LOGP>
4.699340264333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.889540034250405

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.971211408344926

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5193596147421

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
108.22399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1E,4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-methylphenyl)hepta-1,4-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$