Mrv0541 02241209182D          

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M  END
> <DATABASE_ID>
CHEM031707

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(\C=C\C(=O)O[C@@H]2CC3=C(O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C(O)C=C3O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O9/c25-14-4-1-12(2-5-14)3-6-22(30)32-21-11-16-17(27)9-15(26)10-20(16)33-24(21)13-7-18(28)23(31)19(29)8-13/h1-10,21,24-29,31H,11H2/b6-3+/t21-,24-/m1/s1

> <INCHI_KEY>
HKPGWUPXXPIOAN-XMTAIGAMSA-N

> <FORMULA>
C24H20O9

> <MOLECULAR_WEIGHT>
452.4102

> <EXACT_MASS>
452.110732238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
44.99520287366981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <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-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
4.221867089999999

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.096644185956437

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.567886379256885

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918121429453382

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
117.5292

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epigallocatechin 3-p-coumarate

> <CAS>
89013-65-0

$$$$