Mrv2104 06072104352D          

 33 35  0  0  1  0            999 V2000
   27.9633  -14.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6778  -14.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6778  -13.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9633  -15.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1068  -12.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8212  -12.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8212  -13.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1068  -13.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3923  -13.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3923  -12.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1068  -11.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5357  -12.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8199  -14.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8199  -13.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5344  -13.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2488  -13.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2488  -14.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5344  -14.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1054  -14.9964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1054  -15.8214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8199  -16.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3910  -16.2339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3910  -17.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6765  -15.8214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9620  -16.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6765  -14.9964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3910  -14.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9620  -14.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5344  -15.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1054  -13.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9633  -13.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9620  -13.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8212  -10.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
 17  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
  6  5  1  0  0  0  0
 11  5  1  0  0  0  0
  7  6  2  0  0  0  0
 12  6  1  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
 18 13  2  0  0  0  0
 14 13  1  0  0  0  0
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 29 18  1  0  0  0  0
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 27 19  1  0  0  0  0
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 22 23  1  1  0  0  0
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 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 26 28  1  1  0  0  0
 28 32  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002005

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CCC(=O)C2=C(O)C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O11/c1-32-14-6-9(2-4-10(14)24)3-5-11(25)16-12(26)7-13(27)17(19(16)29)22-21(31)20(30)18(28)15(8-23)33-22/h2,4,6-7,15,18,20-24,26-31H,3,5,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1

> <INCHI_KEY>
HKQVIWOPVKPHIP-DGHBBABESA-N

> <FORMULA>
C22H26O11

> <MOLECULAR_WEIGHT>
466.439

> <EXACT_MASS>
466.147511657

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.22811033110864745

> <JCHEM_AVERAGE_POLARIZABILITY>
46.55886447030312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.980548362

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.287214956336852

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.544617872667329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626940293

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
113.28880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$