Mrv2104 06072104302D          

 30 32  0  0  0  0            999 V2000
   22.8793  -14.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8793  -14.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1649  -15.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4504  -14.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4504  -14.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1649  -13.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5938  -15.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1649  -12.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4504  -12.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4504  -11.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7359  -10.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7359  -11.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1649  -11.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1649  -10.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4504   -9.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7359  -15.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0215  -14.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4504   -9.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1649   -8.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8794   -9.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1649   -7.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8794   -7.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5939   -7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5939   -8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8794   -6.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5939   -6.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1649   -6.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3083   -7.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3083   -9.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8794   -9.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001517

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C21H22O9/c1-28-15-9-12(8-13(22)10-15)3-2-11-4-6-14(7-5-11)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h2-10,16-19,21-25H,1H3,(H,26,27)/b3-2+

> <INCHI_KEY>
HVYISRZGDXLKTJ-NSCUHMNNNA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0127092950020375

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18361309661701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.600491387

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.88430139163925

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2601836965025504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833194

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
103.94959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$