Mrv1652309092211272D          

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M  END
> <DATABASE_ID>
NP0282570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O9/c1-10-16(23)19(26)20(27)22(30-10)31-14-8-13-15(18(25)21(14)28-2)17(24)12(9-29-13)11-6-4-3-5-7-11/h3-10,16,19-20,22-23,25-27H,1-2H3/t10-,16-,19+,20+,22-/m0/s1

> <INCHI_KEY>
DAPATAKSYUBCLS-HSUOWHDTSA-N

> <FORMULA>
C22H22O9

> <MOLECULAR_WEIGHT>
430.409

> <EXACT_MASS>
430.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.109552048589606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-6-methoxy-3-phenyl-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <JCHEM_LOGP>
2.0016083190000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.213508669377152

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.857507697545647

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200378955648

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
106.76589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-methoxy-3-phenyl-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0282570

> <GENERIC_NAME>
5-hydroxy-6-methoxy-3-phenyl-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

$$$$