Mrv2104 06072104303D          

 34 38  0  0  0  0            999 V2000
    3.6927    0.1095    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    0.4076   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    0.0892    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783    1.1694   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    1.9772    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    2.8637   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    0.4121    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8267    1.4754   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    3.2683    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    4.1338   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -0.6175    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    0.4620   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -2.3688   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -3.0772    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -4.6757   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.4729    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    0.0732   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    1.7363   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -2.0351   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898    1.1093   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    4.3561    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -3.6746   -2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -4.3637    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -0.9256    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    0.1409   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -0.7030    0.1733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3600   -0.5565    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    0.4372   -0.7059 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1420    1.4267   -0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    5.6453    1.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -3.8965   -3.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -5.3910    1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -1.6372    2.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    0.4308   -1.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  2  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  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 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  2  0  0  0  0
 13 19  2  0  0  0  0
 13 22  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 28 18  1  1  0  0  0
 26 19  1  6  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 27  2  0  0  0  0
 24 33  1  0  0  0  0
 25 27  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001574

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=C3[C@@H]([C@H](OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/s2

> <INCHI_KEY>
KVGHRSAHESCTFR-AZBJAQMKNA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.478

> <EXACT_MASS>
454.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.051961322261957515

> <JCHEM_AVERAGE_POLARIZABILITY>
49.247718823439925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(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>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.987196046856386

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.542801160761988

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9044694627882315

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
130.03949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gnetin C

> <JCHEM_VEBER_RULE>
0

$$$$