Mrv2104 03012313452D          

 30 32  0  0  0  0            999 V2000
   -0.0806    1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    0.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    2.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    2.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814    3.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    4.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -2.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -1.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
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  8 11  1  0  0  0  0
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 24 29  1  0  0  0  0
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 22 28  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002505

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1OC(OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)C(O)C(O)C1O

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

> <INCHI_KEY>
YXBXUTMROSSOKN-UHFFFAOYNA-N

> <FORMULA>
C20H22O10

> <MOLECULAR_WEIGHT>
422.386

> <EXACT_MASS>
422.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12464155137871016

> <JCHEM_AVERAGE_POLARIZABILITY>
40.47106928836059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.2435834396666665

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.347932808091276

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.869467364453195

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711791307798203

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
100.91909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$