Mrv2104 06072104213D          

 34 38  0  0  0  0            999 V2000
    4.3297    1.0145   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.6142   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.8311   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -0.6235    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    0.5462   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -1.0780   -2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182   -0.8873   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -0.6785    1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.9155   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    2.2488   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    2.8056    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    4.4106   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -1.9197    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -3.8276    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.4240   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -0.6974    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    1.8550    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -0.4811   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893   -0.8102    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    3.5031   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    4.0550    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -3.2600    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    0.1950    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.2066    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -3.0878    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    0.5688    0.7325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0758   -0.6308    0.1145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2178   -1.7562    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -0.9198   -2.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672   -0.8638    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    3.8452   -2.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    4.9658    1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -4.0383    1.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -3.7214    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  2  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 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  2  0  0  0  0
 10 17  2  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  2  0  0  0  0
 13 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 25  2  0  0  0  0
 27 16  1  1  0  0  0
 26 17  1  6  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  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
M  END
> <DATABASE_ID>
PHUB000341

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(\C=C2\[C@H]([C@@H](C3=C2C=C(O)C=C3O)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9+/t26-,27+/s2

> <INCHI_KEY>
BIQMSWPBPAKGSE-CRKRYDJYNA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.478

> <EXACT_MASS>
454.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03540191531353799

> <JCHEM_AVERAGE_POLARIZABILITY>
48.12665326698479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
5.682431151

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.244995204879514

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.788445745473323

> <JCHEM_PKA_STRONGEST_BASIC>
-5.463678680399909

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
130.20639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$