Mrv1652309262023102D          

 43 47  0  0  1  0            999 V2000
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    9.9087   -7.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3380   -7.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6235   -6.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0528   -8.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676   -7.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676   -6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0528   -8.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4713   -6.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4713   -5.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1860   -5.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9008   -5.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9008   -6.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1860   -6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4712   -8.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4712   -8.9285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1860   -9.3409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1860  -10.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4712  -10.5721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7676  -10.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7676   -9.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235   -8.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1939   -6.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6152   -6.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6152   -5.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4712  -11.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0528  -10.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9008   -8.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9008  -10.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1860  -11.8093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1860  -12.6340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9008  -13.0464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6152  -12.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6152  -11.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9008  -11.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3301  -13.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3301  -11.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9008  -13.8710    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
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  8 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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  3 25  1  0  0  0  0
  1 26  1  0  0  0  0
 16 27  1  0  0  0  0
 15 28  1  0  0  0  0
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 23 30  1  6  0  0  0
 20 31  1  6  0  0  0
 21 32  1  6  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  1  0  0  0
 36 40  1  6  0  0  0
 37 41  1  6  0  0  0
 35 42  1  6  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,19-,20-,21+,22+,23-,26-,27-/m0/s1

> <INCHI_KEY>
CAENGMLSMONNBU-WNKGIIDLSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.66461771051155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.8687609749999999

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872507285893825

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405269010914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621615791992

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.1451

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0261602

> <GENERIC_NAME>
3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

$$$$