Mrv2104 03102314102D          

 81 87  0  0  1  0            999 V2000
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M  CHG  1  60   1
M  END
> <DATABASE_ID>
PHUB002692

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(O)OC([H])(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C\[O+]=C(/O)\C=C/C4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)40(61-14-27-34(52)37(55)41(57)64-27)43(67-29)65-26-12-19-21(46)10-18(44)11-23(19)63-39(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-38,40-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/b6-3-/t27?,28-,29-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-,43-/m1/s1

> <INCHI_KEY>
ATUAHHCEJMJXSV-YMDQUJLASA-O

> <FORMULA>
C43H49O24

> <MOLECULAR_WEIGHT>
949.84

> <EXACT_MASS>
949.260828878

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2651984095451747

> <JCHEM_AVERAGE_POLARIZABILITY>
91.38846377516222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[(2Z)-1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
-6.648654518123307

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.5361666518730885

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.161175968807234

> <JCHEM_PKA_STRONGEST_BASIC>
-3.94421019992471

> <JCHEM_POLAR_SURFACE_AREA>
397.27000000000015

> <JCHEM_REFRACTIVITY>
237.2952000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[(2Z)-1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium

> <JCHEM_VEBER_RULE>
0

$$$$