Mrv0541 05061308112D          

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M  END
> <DATABASE_ID>
FDB013609

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-14-25-31(45)34(48)36(50)38(57-25)56-21-12-20-27(18(41)11-19(54-20)16-4-6-17(40)7-5-16)32(46)28(21)37-35(49)33(47)30(44)24(13-39)55-37/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+

> <INCHI_KEY>
AGLOWEFNIHNCIZ-FPYGCLRLSA-N

> <FORMULA>
C38H40O19

> <MOLECULAR_WEIGHT>
800.7128

> <EXACT_MASS>
800.216379098

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
78.2359127015612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.09628300033333323

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.709527895184896

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.970048446709156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491102918134217

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
192.65160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013609

> <GENERIC_NAME>
Isovitexin 7-(6'''-sinapoylglucoside)

$$$$