Mrv2104 06072104252D          

 34 37  0  0  1  0            999 V2000
    5.1908   -5.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908   -6.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764   -4.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764   -6.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -6.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -5.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -5.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -6.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764   -7.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -7.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6198   -3.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343   -4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -6.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -7.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1908   -7.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343   -4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -2.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487   -5.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -5.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -6.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -7.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198   -8.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3343   -7.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908   -8.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0487   -3.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -4.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -8.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3343   -8.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764   -8.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -9.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -8.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  1  0  0  0
 27 30  1  0  0  0  0
 27 32  1  1  0  0  0
 30 33  1  1  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000696

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1

> <INCHI_KEY>
FOHXFLPXBUAOJM-MGMURXEASA-N

> <FORMULA>
C21H20O13

> <MOLECULAR_WEIGHT>
480.378

> <EXACT_MASS>
480.090390704

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0316824315434998

> <JCHEM_AVERAGE_POLARIZABILITY>
44.35459433060508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.44840061766666717

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7412577353435

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.367302414620619

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505526

> <JCHEM_POLAR_SURFACE_AREA>
226.82999999999998

> <JCHEM_REFRACTIVITY>
111.2564

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$