Mrv0541 05061307212D          

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M  END
> <DATABASE_ID>
CHEM027924

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C(=O)C3=C(O2)C=CC(O)=C3)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O14/c1-34-10-5-14-17(18(28)11-4-9(26)2-3-13(11)37-14)15(6-10)38-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)12(27)7-35-24/h2-6,12,16,19-27,29-33H,7-8H2,1H3

> <INCHI_KEY>
MWZPGBNWDUPMFG-UHFFFAOYSA-N

> <FORMULA>
C25H28O14

> <MOLECULAR_WEIGHT>
552.4814

> <EXACT_MASS>
552.147905604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
53.82805467029566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-3-methoxy-1-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-9H-xanthen-9-one

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.2137304856666664

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.92305681708985

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.09574291581378

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999995

> <JCHEM_REFRACTIVITY>
125.83649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-methoxy-1-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]xanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Hydroxy-3-methoxy-1-primeverosyloxyxanthone

> <CAS>
85754-76-3

$$$$