Mrv0541 05061307422D          

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M  END
> <DATABASE_ID>
CHEM028344

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(CCCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3

> <INCHI_KEY>
NBGJGWFIDMDCAW-UHFFFAOYSA-N

> <FORMULA>
C31H38O15

> <MOLECULAR_WEIGHT>
650.6244

> <EXACT_MASS>
650.221070546

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
67.67213019023355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.410633284333332

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432983488642286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910765596291933

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
219.35999999999996

> <JCHEM_REFRACTIVITY>
153.1414

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Egonol gentiobioside

$$$$