Mrv1652309072201292D          

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M  END
> <DATABASE_ID>
NP0239822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O19/c37-12-23-28(44)32(48)34(55-35-33(49)31(47)29(45)24(54-35)13-50-25(42)8-3-14-1-5-16(38)6-2-14)36(53-23)52-22-11-21-26(30(46)27(22)43)19(41)10-20(51-21)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,43-49H,12-13H2/b8-3+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1

> <INCHI_KEY>
WGFOYPJYVNYXOJ-HZOQOSQISA-N

> <FORMULA>
C36H36O19

> <MOLECULAR_WEIGHT>
772.665

> <EXACT_MASS>
772.185078939

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
75.15011137020974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
0.7909801476666658

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.65342542461521

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5092700162737485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678642069786381

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
182.98200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0239822

> <GENERIC_NAME>
[(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

$$$$