Mrv1652309102220302D          

 56 61  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0303830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)41)3-9-25(43)51-14-24-28(45)30(47)32(49)36(54-24)56-35-31(48)27(44)23(13-38)53-37(35)55-34-29(46)26-20(42)11-18(40)12-22(26)52-33(34)16-4-6-17(39)7-5-16/h2-12,23-24,27-28,30-32,35-42,44-45,47-49H,13-14H2,1H3/b9-3+/t23-,24-,27+,28-,30+,31+,32-,35-,36+,37+/m1/s1

> <INCHI_KEY>
ZVSLMENFANKRLA-YOSJVENPSA-N

> <FORMULA>
C37H38O19

> <MOLECULAR_WEIGHT>
786.692

> <EXACT_MASS>
786.200729004

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
76.21951928423422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.9605485106666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.865498960909057

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.37220847303811

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490925390867313

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
187.71970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0303830

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

$$$$