Mrv0541 11261206162D          

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M  END
> <DATABASE_ID>
CHEM030926

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-40-25-16(27-23(38)21(36)18(33)13(7-29)42-27)20(35)15-11(32)6-12(9-2-4-10(31)5-3-9)41-26(15)17(25)28-24(39)22(37)19(34)14(8-30)43-28/h2-6,13-14,18-19,21-24,27-31,33-39H,7-8H2,1H3/t13-,14-,18-,19+,21+,22+,23-,24-,27?,28?/m1/s1

> <INCHI_KEY>
GHHBRJNUNAWXEV-QVCVYZROSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.5447

> <EXACT_MASS>
608.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
59.622614867760696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-2.6620586203333314

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.81191079275188

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.985712032627631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6447308947919366

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
143.6328

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Genkwanin 6-C-glucoside 8-C-galactoside

$$$$