Mrv0541 02241211482D          

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M  END
> <DATABASE_ID>
CHEM031233

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O16/c1-8-12(7-17(22(37)19(8)34)44-28(41)10-3-14(32)21(36)15(33)4-10)26-27(45-29-25(40)24(39)20(35)9(2)42-29)23(38)18-13(31)5-11(30)6-16(18)43-26/h3-7,9,20,24-25,29-37,39-40H,1-2H3

> <INCHI_KEY>
UETPEBBTEWIQAH-UHFFFAOYSA-N

> <FORMULA>
C29H26O16

> <MOLECULAR_WEIGHT>
630.5071

> <EXACT_MASS>
630.122084784

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.74328506801928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-2-yl}-2,3-dihydroxy-4-methylphenyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.816235507666666

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.942233121665891

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424313651979416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9541072539071935

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
150.5186

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-2-yl}-2,3-dihydroxy-4-methylphenyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2'-C-Methylmyricetin 3-rhamnoside 5'-gallate

> <CAS>
244137-68-6

$$$$