Mrv1571304251622092D          
  Mrv2104 06072104252D          

 32 35  0  0  1  0            999 V2000
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   -1.4289   -2.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.9078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
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  5 26  1  0  0  0  0
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 26 28  1  0  0  0  0
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 28 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  1  0  0  0
 14 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000691

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21?/m1/s1

> <INCHI_KEY>
YPWHZCPMOQGCDQ-CXWQUDHASA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.38

> <EXACT_MASS>
448.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.49203550165095367

> <JCHEM_AVERAGE_POLARIZABILITY>
42.917612600104036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.19179669233333327

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.474684205707836

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0813877743095714

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
107.02570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$