Mrv1652304282202212D          

 40 43  0  0  1  0            999 V2000
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  4 10  1  0  0  0  0
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  9 12  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
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 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
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 32 33  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O14/c1-33-12-6-10(11(7-13(12)34-2)39-26-22(32)21(31)18(28)16(9-27)40-26)23-25(37-5)20(30)17-14(38-23)8-15(35-3)24(36-4)19(17)29/h6-8,16,18,21-22,26-29,31-32H,9H2,1-5H3/t16-,18-,21+,22-,26-/m1/s1

> <INCHI_KEY>
UNDQDHOUZGMIJZ-XOEPBZCXSA-N

> <FORMULA>
C26H30O14

> <MOLECULAR_WEIGHT>
566.512

> <EXACT_MASS>
566.163555646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.47760399897186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-0.022495659333332807

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200123039162927

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.733765132126578

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462567382

> <JCHEM_POLAR_SURFACE_AREA>
192.05999999999997

> <JCHEM_REFRACTIVITY>
135.64879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4,5-dimethoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0053806

> <GENERIC_NAME>
2-[2-(beta-D-Glucopyranosyloxy)-4,5-dimethoxyphenyl]-5-hydroxy-3,6,7-trimethoxy-4H-1-benzopyran-4-one

$$$$