Mrv0541 02241212162D          

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M  END
> <DATABASE_ID>
CHEM023931

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-5-14-17(28)19(30)20(31)21(33-14)16-11(27)4-13-15(18(16)29)10(26)3-12(32-13)6-1-8(24)9(25)2-7(6)23/h1-4,14,17,19-25,27-31H,5H2/t14-,17-,19+,20-,21?/m1/s1

> <INCHI_KEY>
VGWBNVOKYXNHPW-JWFOYSBNSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.1573758068785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.6577624146666662

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.371740618168433

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.195110155542036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.644730891784402

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
109.99399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone

> <CAS>
271601-13-9

$$$$