Mrv2104 06072104332D          

 30 32  0  0  0  0            999 V2000
   -2.7181   -1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -2.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4325   -3.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7181   -3.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0036   -3.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0036   -2.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7181   -4.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -3.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -3.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    1.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    2.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    4.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    4.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    4.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    4.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 12 13  2  0  0  0  0
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 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 24  1  0  0  0  0
 24 27  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001741

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1O[C@@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C20H22O10/c21-10-4-1-9(2-5-10)3-6-12(22)15-13(23)7-11(8-14(15)24)29-20-18(27)16(25)17(26)19(28)30-20/h1-2,4-5,7-8,16-21,23-28H,3,6H2/t16-,17-,18+,19-,20+/s2

> <INCHI_KEY>
HNSCHTXMUKISFH-DOPOYFLSNA-N

> <FORMULA>
C20H22O10

> <MOLECULAR_WEIGHT>
422.386

> <EXACT_MASS>
422.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02371446194976468

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32320001431223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,6-dihydroxy-4-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.8935834396666664

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.492709227668286

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.747677602811091

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711791025098537

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
100.9191

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,6-dihydroxy-4-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$