Mrv2104 06072104302D          

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   -2.7005   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1573   -5.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  4  5  1  0  0  0  0
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 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001549

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(OC2=CC(O)=C(\C=C\C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+

> <INCHI_KEY>
HPSWAEGGWLOOKT-OWOJBTEDNA-N

> <FORMULA>
C26H32O14

> <MOLECULAR_WEIGHT>
568.528

> <EXACT_MASS>
568.17920571

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02562025065913696

> <JCHEM_AVERAGE_POLARIZABILITY>
55.972726669290815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-hydroxy-4-[(1E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.4373106219999991

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.340866853339858

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.667469242113945

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456943676

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
133.72520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-4-[(1E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$