Mrv1652309072211132D          

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M  END
> <DATABASE_ID>
NP0247391

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)33-14-7-15(26)20-16(27)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

> <INCHI_KEY>
KSWNCDDLOQQQKB-PFKOEMKTSA-N

> <FORMULA>
C24H24O11

> <MOLECULAR_WEIGHT>
488.445

> <EXACT_MASS>
488.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.38426594214431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.0256405066666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201680219674993

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.314219810520233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102814951009

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
118.69210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0247391

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

$$$$