Mrv1652309092209202D          

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    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281171

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(OC(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O12/c1-10(25)33-9-16-18(28)20(30)21(31)24(35-16)36-23-19(29)17-14(27)7-13(32-2)8-15(17)34-22(23)11-3-5-12(26)6-4-11/h3-8,16,18,20-21,24,26-28,30-31H,9H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1

> <INCHI_KEY>
DDGCBCUITQFEFG-ZTHZTRLZSA-N

> <FORMULA>
C24H24O12

> <MOLECULAR_WEIGHT>
504.444

> <EXACT_MASS>
504.126776213

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.650915573164156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
0.7457494919999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.558781013442527

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.133138961649814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
120.92840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0281171

> <GENERIC_NAME>
[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}oxan-2-yl]methyl acetate

$$$$