Mrv0541 02241218232D          

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M  END
> <DATABASE_ID>
CHEM030948

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2

> <INCHI_KEY>
UWIQWJHBYRTKAL-UHFFFAOYSA-N

> <FORMULA>
C28H24O15

> <MOLECULAR_WEIGHT>
600.4812

> <EXACT_MASS>
600.111520098

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.43867120520345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.743333909333333

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.946786524792675

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424648205061857

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491253967970154

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999997

> <JCHEM_REFRACTIVITY>
143.05929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2''-Galloylastragalin

> <CAS>
76343-90-3

$$$$