Mrv2104 06072104303D          

 34 38  0  0  0  0            999 V2000
    2.4869   -0.2789   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468   -0.8175   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723   -0.6590   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.1878    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    1.1941   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    3.1576   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798   -1.1066   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898   -0.9441   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    1.5994   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    3.5504   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    0.0355    3.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -1.6492    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -0.8198   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -2.9936   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    0.6651    4.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.5906   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.9700   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    0.0982    2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -0.6312    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -1.1726   -2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442    2.7700   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -2.8195    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -1.9808   -1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    0.3142    4.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.7259    2.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.4449    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    0.6314    0.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7191    1.6575    0.9753 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1287   -1.4579   -3.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847    3.1265   -2.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -3.8316    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -2.1745   -3.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    0.2332    5.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    1.0629    2.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  2  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 18  2  0  0  0  0
 11 24  1  0  0  0  0
 12 19  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  2  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 28 17  1  6  0  0  0
 18 26  1  0  0  0  0
 27 19  1  1  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  2  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001564

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=CC3=C2[C@H]([C@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28-/s2

> <INCHI_KEY>
FQWLMRXWKZGLFI-HEKHANPYNA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.478

> <EXACT_MASS>
454.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.055077276490008834

> <JCHEM_AVERAGE_POLARIZABILITY>
47.348499093469634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.960494469999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.956349774251324

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.507385040783499

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905960186217109

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
130.03949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$