Eriodictyol 8-C-glucoside
  Mrv2104 06072104222D          

 32 35  0  0  0  0            999 V2000
    0.0895    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    1.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -1.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    0.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    2.0563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0895    2.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    3.2938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6250    3.7063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6250    4.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    2.4688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0539    2.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    3.2938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0539    3.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    4.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    1.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 31  2  0  0  0  0
 18  1  1  0  0  0  0
 31 21  1  0  0  0  0
 21 16  2  0  0  0  0
 16  2  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  2  0  0  0  0
 14 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  1  0  0  0
 25 19  1  0  0  0  0
 19 20  1  0  0  0  0
 23 27  1  0  0  0  0
 23 22  1  0  0  0  0
 27 25  1  0  0  0  0
 20 22  1  0  0  0  0
 22 29  1  1  0  0  0
 23 24  1  6  0  0  0
 25 26  1  6  0  0  0
 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000403

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H22O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-4,13-14,17-19,21-26,28-30H,5-6H2/t13?,14-,17-,18+,19-,21+/s2

> <INCHI_KEY>
CMVYWFJFAHQVQP-IBZHIJLENA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.396

> <EXACT_MASS>
450.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2756617658420366

> <JCHEM_AVERAGE_POLARIZABILITY>
42.60019881107428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.22577817633333408

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.010184507142718

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.453718913332286

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192627705511

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
106.38900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-C-glucopyranosyleriodictylol

> <JCHEM_VEBER_RULE>
0

$$$$