Mrv0541 02231220332D          

 52 56  0  0  1  0            999 V2000
   12.2928   -9.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073  -11.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4363  -11.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783  -11.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494  -10.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -7.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494   -8.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073  -12.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4363  -13.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652  -12.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073   -6.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073   -8.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4497   -8.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9197   -6.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639   -4.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -5.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0646   -6.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928   -2.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914   -5.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928  -10.0453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5783  -10.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8639  -10.0453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8639   -9.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7218  -12.5203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7218  -11.6953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4363  -12.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1507  -12.5203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5783   -8.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0073  -10.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1507  -11.6953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8652  -11.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928   -7.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073   -7.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218   -7.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4593   -8.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4593   -6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -5.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069   -7.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069   -6.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639   -5.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494   -6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494   -5.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6358   -6.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -5.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3486   -6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -3.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060   -5.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 28  1  0  0  0  0
 25  2  1  6  0  0  0
  2 29  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
 21  4  1  1  0  0  0
 22  5  1  6  0  0  0
 28  6  1  6  0  0  0
  6 32  1  0  0  0  0
 23  7  1  1  0  0  0
 24  8  1  1  0  0  0
 26  9  1  1  0  0  0
 27 10  1  6  0  0  0
 11 33  1  0  0  0  0
 11 37  1  0  0  0  0
 12 34  2  0  0  0  0
 13 38  1  0  0  0  0
 14 43  1  0  0  0  0
 14 47  1  0  0  0  0
 15 44  1  0  0  0  0
 15 48  1  0  0  0  0
 16 46  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 39  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 43  2  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006083

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC(OCCO)=C(OCCO)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1

> <INCHI_KEY>
IYVFNTXFRYQLRP-VVSTWUKXSA-N

> <FORMULA>
C33H42O19

> <MOLECULAR_WEIGHT>
742.6752

> <EXACT_MASS>
742.232029162

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
73.1211016736589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.5013848429999985

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.911718820225607

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.342623925334605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541891861468244

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
172.46889999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ruven

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006083

> <GENERIC_NAME>
Troxerutin

> <SYNONYMS>
3',4',7-Tri-O-(b-hydroxyethyl)rutoside; 3',4',7-Tris(hydroxyethyl)rutin; 3,5-Dihydroxy-3',4',7-tris(2-hydroxyethoxy)flavone 3-rutinoside; 3-[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone; 3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone; Factor P-Zyma; Posorutin; Rufen-P4; Ruven; THR; TriHER; Trioxyethylrutin; Tris(hydroxyethyl)rutin; Tris(hydroxyethyl)rutoside; Tris-O-(2-hydroxyethyl)rutin; Tris-O-(b-hydroxyethyl)rutoside; Troxerutine; Vastribil; Veinamitol; Veniten; Venoruton P4; Vitamin P4; Z 6000

$$$$