Demethyloleuropein
  Mrv2104 06072104312D          

 37 39  0  0  0  0            999 V2000
    3.7105    7.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    8.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   10.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   10.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   10.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   10.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    9.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   10.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    7.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   10.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   10.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    9.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   10.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   10.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    9.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    8.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   10.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    6.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    6.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   11.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    8.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6896    7.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    8.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    7.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    9.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    6.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461    5.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    6.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   11.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   11.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   10.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    9.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461    7.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    7.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  2  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25  9  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 18  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 34  6  1  0  0  0  0
 34 18  1  0  0  0  0
 35 10  1  0  0  0  0
 35 23  1  0  0  0  0
 36 17  1  0  0  0  0
 36 24  1  0  0  0  0
 37 23  1  0  0  0  0
 37 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001675

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C=C1/C(OC2OC(CO)C(O)C(O)C2O)OC=C(C1CC(=O)OCCC1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2-

> <INCHI_KEY>
HKVGJQVJNQRJPO-OIXVIMQBNA-N

> <FORMULA>
C24H30O13

> <MOLECULAR_WEIGHT>
526.491

> <EXACT_MASS>
526.168641026

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.004218776427287

> <JCHEM_AVERAGE_POLARIZABILITY>
50.902955767064874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.2679516336666657

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.284208571889796

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.985780111005773

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999993

> <JCHEM_REFRACTIVITY>
123.44909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$