Mrv2104 06072104302D          

 29 31  0  0  0  0            999 V2000
   -3.6828    2.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    2.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -1.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973   -2.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  3  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 19  1  0  0  0  0
 21 27  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 27 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001542

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(\C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+

> <INCHI_KEY>
MFMQRDLLSRLUJY-NSCUHMNNNA-N

> <FORMULA>
C21H24O8

> <MOLECULAR_WEIGHT>
404.415

> <EXACT_MASS>
404.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01469018841939457

> <JCHEM_AVERAGE_POLARIZABILITY>
41.75990337770607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-hydroxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.2802168489999994

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200307425886868

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.826762683718995

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
104.0822

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$