Mrv0541 05061311302D          

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M  END
> <DATABASE_ID>
CHEM033223

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-12-15(31)19(35)22(38)26(42-12)41-11-5-10-14(17(33)21(37)24(40-10)8-1-3-9(30)4-2-8)18(34)25(11)44-27-23(39)20(36)16(32)13(7-29)43-27/h1-5,12-13,15-16,19-20,22-23,26-32,34-39H,6-7H2

> <INCHI_KEY>
GPJHFDIXJWVQRA-UHFFFAOYSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
59.88549765696363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-2.3798367226666675

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.989591022889206

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.15326186699534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953862835143

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.15099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxykaempferol 6,7-diglucoside

$$$$