Isoeugenol
  Mrv2104 06072104292D          

 29 32  0  0  0  0            999 V2000
   -2.8580    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2538    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2538    0.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9682    1.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6827    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
  8 17  2  0  0  0  0
 18 15  1  1  0  0  0
 19 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  6  0  0  0
 21 28  1  1  0  0  0
 20 29  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001393

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC2=CC=C3C(OC(=O)C4=C3C=CC(O)=C4)=C2)O[C@H]([C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/s2

> <INCHI_KEY>
KXBXNRJGUDTJQS-DTNAGCJENA-N

> <FORMULA>
C19H16O10

> <MOLECULAR_WEIGHT>
404.327

> <EXACT_MASS>
404.074346715

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.301125981293742

> <JCHEM_AVERAGE_POLARIZABILITY>
37.86787506785516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.37040324266666635

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.365374077490717

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190167948661028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279618

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
92.9127

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
urolithin A-8-O-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$