Mrv0541 05061307192D          

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M  END
> <DATABASE_ID>
CHEM027898

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O

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

> <INCHI_KEY>
FHXACOPOJBXRQQ-UHFFFAOYSA-N

> <FORMULA>
C33H42O19

> <MOLECULAR_WEIGHT>
742.6752

> <EXACT_MASS>
742.232029162

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
73.47947450870285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-2.424953815333332

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.87325733211587

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.835025834027746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345629174

> <JCHEM_POLAR_SURFACE_AREA>
304.21000000000004

> <JCHEM_REFRACTIVITY>
166.44820000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naringin 4'-glucoside

> <JCHEM_VEBER_RULE>
0

> <NAME>
Naringin 4'-glucoside

> <CAS>
17257-21-5

$$$$