Mrv0541 05061309452D          

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M  END
> <DATABASE_ID>
FDB016406

> <DATABASE_NAME>
foodb

> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+

> <INCHI_KEY>
RMWPNUYFHAPTBJ-ACFHMISVSA-N

> <FORMULA>
C39H32O16

> <MOLECULAR_WEIGHT>
756.6618

> <EXACT_MASS>
756.169034976

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
74.71004137892524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.3158154966666675

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.363649015332497

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433020513924902

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664166594457897

> <JCHEM_POLAR_SURFACE_AREA>
259.19999999999993

> <JCHEM_REFRACTIVITY>
192.3727000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016406

> <GENERIC_NAME>
Quercetin 3-(3'',6''-di-p-coumarylglucoside)

$$$$