Mrv1909 09041914492D          

 55 59  0  0  0  0            999 V2000
    0.7144   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -4.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -3.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -1.6499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  6  0  0  0
 22 13  1  1  0  0  0
 23  7  1  0  0  0  0
 24 14  1  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 31 22  1  0  0  0  0
 30 32  1  0  0  0  0
 32 31  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
 36 12  1  0  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 23  2  0  0  0  0
 24 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 44  1  1  0  0  0
 27 45  1  6  0  0  0
 28 46  1  1  0  0  0
 29 47  1  1  0  0  0
 30 48  1  6  0  0  0
 49  9  1  0  0  0  0
 34 49  1  1  0  0  0
 50 13  1  0  0  0  0
 33 50  1  6  0  0  0
 14 51  1  0  0  0  0
 35 51  1  0  0  0  0
 21 52  1  0  0  0  0
 33 52  1  0  0  0  0
 22 53  1  0  0  0  0
 34 53  1  0  0  0  0
 54 23  1  0  0  0  0
 31 54  1  6  0  0  0
 32 55  1  1  0  0  0
 35 55  1  6  0  0  0
M  END
> <DATABASE_ID>
DB15488

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC(O)=C(O)C=C3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1

> <INCHI_KEY>
FSBUXLDOLNLABB-ISAKITKMSA-N

> <FORMULA>
C35H46O20

> <MOLECULAR_WEIGHT>
786.733

> <EXACT_MASS>
786.258243881

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
77.01556141066881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.9514102853333318

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.64262766921064

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010034739239016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721392882

> <JCHEM_POLAR_SURFACE_AREA>
324.44000000000005

> <JCHEM_REFRACTIVITY>
180.81640000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
echinacoside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Echinacoside

$$$$