Mrv1533005141512352D          

 49 52  0  0  0  0            999 V2000
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    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -1.6500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 10 33  2  0  0  0  0
  8 34  1  0  0  0  0
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 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042169

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)46-32-30(42)28(40)26(38)24(14-34)48-32)3-7-18(36)13-19(37)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(15-35)49-33/h3-13,24-36,38-43H,14-15H2,1-2H3

> <INCHI_KEY>
HQRWPYNQQYEQRQ-UHFFFAOYSA-N

> <FORMULA>
C33H40O16

> <MOLECULAR_WEIGHT>
692.667

> <EXACT_MASS>
692.231635208

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
70.94587681111221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.7770968300000001

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.900187111959639

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.897727236760334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
170.4151

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1,7-bis(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
curcumin diglucoside

$$$$