Mrv2104 03102314082D          

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M  CHG  1  58   1
M  END
> <DATABASE_ID>
PHUB002691

> <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=CC4=CC(OC)=C(O)C=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/C42H46O23/c1-57-25-8-16(2-5-21(25)45)3-7-30(48)58-13-28-31(49)34(52)37(55)41(64-28)60-15-29-32(50)35(53)39(59-14-27-33(51)36(54)40(56)62-27)42(65-29)63-26-12-19-22(46)10-18(43)11-24(19)61-38(26)17-4-6-20(44)23(47)9-17/h2-12,27-29,31-37,39-42,49-56H,13-15H2,1H3,(H4-,43,44,45,46,47,48)/p+1/t27?,28-,29-,31-,32+,33+,34+,35+,36-,37-,39-,40-,41-,42-/m1/s1

> <INCHI_KEY>
LTQBSQHGAPPKMB-RCSPAENHSA-O

> <FORMULA>
C42H47O23

> <MOLECULAR_WEIGHT>
919.814

> <EXACT_MASS>
919.250264194

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2715219796773678

> <JCHEM_AVERAGE_POLARIZABILITY>
88.87106427037119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(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}[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]oxidanium

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
-6.170248563840359

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.544453012385333

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.588090584269342

> <JCHEM_PKA_STRONGEST_BASIC>
-3.94421019992471

> <JCHEM_POLAR_SURFACE_AREA>
388.0400000000001

> <JCHEM_REFRACTIVITY>
230.83200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(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}[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]oxidanium

> <JCHEM_VEBER_RULE>
0

$$$$