Mrv0541 02231220332D          

 52 56  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB13124

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.41858874797990286

> <JCHEM_AVERAGE_POLARIZABILITY>
73.12110167365886

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911641655021677

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.142733704997837

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13124

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Troxerutin

> <SYNONYMS>
Troxerutin; Troxerutina

> <PRODUCTS>
Elas gel

$$$$