Mrv0541 02241211532D          

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M  END
> <DATABASE_ID>
CHEM031709

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H22O15/c30-13-7-21-14(22(8-13)43-28(40)11-3-17(33)25(38)18(34)4-11)9-23(27(42-21)10-1-15(31)24(37)16(32)2-10)44-29(41)12-5-19(35)26(39)20(36)6-12/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1

> <INCHI_KEY>
RKUDRJTZBDEGNP-YIXXDRMTSA-N

> <FORMULA>
C29H22O15

> <MOLECULAR_WEIGHT>
610.476

> <EXACT_MASS>
610.095870034

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
57.37134748477385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.130450346666667

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.30404641546072

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.752263476465176

> <JCHEM_PKA_STRONGEST_BASIC>
-5.54893135282379

> <JCHEM_POLAR_SURFACE_AREA>
264.12999999999994

> <JCHEM_REFRACTIVITY>
147.51000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epigallocatechin 3,5-digallate

> <CAS>
37484-73-4

$$$$