Mrv2104 06072104302D          

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 36  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001539

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(\C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C27H32O15/c1-38-15-5-4-11(8-16(15)40-27-23(35)20(32)21(33)24(42-27)25(36)37)2-3-12-6-13(29)9-14(7-12)39-26-22(34)19(31)18(30)17(10-28)41-26/h2-9,17-24,26-35H,10H2,1H3,(H,36,37)/b3-2+

> <INCHI_KEY>
GVULYUQHTAJZGN-NSCUHMNNNA-N

> <FORMULA>
C27H32O15

> <MOLECULAR_WEIGHT>
596.538

> <EXACT_MASS>
596.17412033

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0145472247975063

> <JCHEM_AVERAGE_POLARIZABILITY>
57.767545121299925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.9711420279999994

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.826577546048695

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2164451088837787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946590227532

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
138.07489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$