Mrv2104 06072104242D          

 54 59  0  0  0  0            999 V2000
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    2.1437   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0024    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4300    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1437    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5723    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7160    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000688

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2

> <INCHI_KEY>
MBFNAZBJKVFNKZ-UHFFFAOYNA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.662

> <EXACT_MASS>
772.206208308

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.47919431337999757

> <JCHEM_AVERAGE_POLARIZABILITY>
72.96799876673333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-3.880173713333334

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.556771917434776

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083345709135375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692248998897

> <JCHEM_POLAR_SURFACE_AREA>
344.6700000000001

> <JCHEM_REFRACTIVITY>
171.85229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$