Mrv0541 05061308562D          

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M  END
> <DATABASE_ID>
CHEM029984

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O12/c1-21(29,10-22)15(24)9-32-20-19(28)18(27)17(26)14(33-20)8-31-16(25)6-4-11-3-5-12(23)13(7-11)30-2/h3-7,14-15,17-20,22-24,26-29H,8-10H2,1-2H3/b6-4+

> <INCHI_KEY>
BZWPYDSZGOMZNC-GQCTYLIASA-N

> <FORMULA>
C21H30O12

> <MOLECULAR_WEIGHT>
474.4557

> <EXACT_MASS>
474.173726424

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.42225839806018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.3869538113333335

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.13081231249077

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86541644020528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1047030864055065

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999994

> <JCHEM_REFRACTIVITY>
111.54189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside

> <CAS>
257939-69-8

$$$$