Mrv2104 06072104302D          

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    0.0000   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4288   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4290   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
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  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001532

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C20H24O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h3-9,16-26H,1-2,10H2

> <INCHI_KEY>
GMYAXWBDOODSNF-UHFFFAOYNA-N

> <FORMULA>
C20H24O8

> <MOLECULAR_WEIGHT>
392.404

> <EXACT_MASS>
392.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0040512269820450085

> <JCHEM_AVERAGE_POLARIZABILITY>
40.244718367749655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.3308444496666665

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.351784203306131

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.45148171799455

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343726333

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
98.4833

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$