2,4,6-trihydrophenanthrene 2-O-glucoside
  Mrv2104 06072104212D          

 28 31  0  0  0  0            999 V2000
    0.3192    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    2.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    1.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547   -0.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  9  2  1  0  0  0  0
 12  3  1  0  0  0  0
 16  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
 11  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000332

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C20H20O8/c21-8-15-17(24)18(25)19(26)20(28-15)27-12-5-10-2-1-9-3-4-11(22)6-13(9)16(10)14(23)7-12/h1-7,15,17-26H,8H2

> <INCHI_KEY>
OLRKGPYAYTYJGF-UHFFFAOYNA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.372

> <EXACT_MASS>
388.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01777540174520818

> <JCHEM_AVERAGE_POLARIZABILITY>
39.016997078458814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7734352709999999

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.801996941610392

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.789112236675868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437305883

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
97.04549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$