Mrv0541 02241207492D          

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M  END
> <DATABASE_ID>
CHEM032175

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC2=C(C[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O8/c25-15-10-17(26)16-12-21(31-22(29)7-6-13-4-2-1-3-5-13)24(32-20(16)11-15)14-8-18(27)23(30)19(28)9-14/h1-11,21,24-28,30H,12H2/b7-6+/t21-,24-/m1/s1

> <INCHI_KEY>
GQGIIUWXMCBYIJ-UMMIVNDFSA-N

> <FORMULA>
C24H20O8

> <MOLECULAR_WEIGHT>
436.4108

> <EXACT_MASS>
436.115817616

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.73089157595613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.5254324116666655

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.267781776127691

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.637278123347285

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9181214847749315

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
115.54830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epigallocatechin 3-O-cinnamate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epigallocatechin 3-cinnamate

> <CAS>
108907-46-6

$$$$