Mrv2104 05092309452D          

 33 36  0  0  0  0            999 V2000
    1.8080    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -2.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    1.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    0.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -2.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -3.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -3.4215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4792   -3.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -3.4215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1937   -4.2465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4793   -4.6591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7647   -4.2465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0502   -4.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -4.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -5.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -3.4216    0.0000 C   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
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7  8  2  0  0  0  0
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  6 17  1  0  0  0  0
  9 18  2  0  0  0  0
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  7 12  1  0  0  0  0
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 23 24  1  0  0  0  0
 26 30  1  6  0  0  0
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 25 31  1  1  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002981

> <DATABASE_NAME>
phytohub

> <SMILES>
CC[C@H]1O[C@@H](OC2=C(OC)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C23H24O10/c1-3-13-18(26)20(28)21(29)23(32-13)33-16-9-15-17(19(27)22(16)30-2)12(25)8-14(31-15)10-4-6-11(24)7-5-10/h4-9,13,18,20-21,23-24,26-29H,3H2,1-2H3/t13-,18-,20+,21-,23+/s2

> <INCHI_KEY>
KHICATBPTXIDKE-CGOSBYGINA-N

> <FORMULA>
C23H24O10

> <MOLECULAR_WEIGHT>
460.435

> <EXACT_MASS>
460.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14748658388626495

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26270114253587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

> <JCHEM_LOGP>
1.8503821363333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.78403007385428

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.829490143839366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.615889383066143

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
114.50179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$