Mrv2104 06072104202D          

 33 36  0  0  0  0            999 V2000
   -2.7280    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1569    1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1298    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.0875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1298   -0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -3.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  3  2  0  0  0  0
  7  2  2  0  0  0  0
  2  9  1  0  0  0  0
  9  4  2  0  0  0  0
  6  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 11  1  0  0  0  0
  5 15  1  0  0  0  0
 15 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  2  0  0  0  0
 12 14  1  0  0  0  0
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 22 24  2  0  0  0  0
 14 26  2  0  0  0  0
 26 24  1  0  0  0  0
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 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 32  2  0  0  0  0
 32 30  1  0  0  0  0
 30 28  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000265

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/s2

> <INCHI_KEY>
WMBWREPUVVBILR-PUUMMNGONA-N

> <FORMULA>
C22H18O11

> <MOLECULAR_WEIGHT>
458.375

> <EXACT_MASS>
458.0849114

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12335216810164802

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62355309481916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.0761455773333326

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.719241714639647

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992993558286566

> <JCHEM_PKA_STRONGEST_BASIC>
-5.423934990004845

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
111.74529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-epigallocatechin gallate

> <JCHEM_VEBER_RULE>
0

$$$$