Mrv1572004251604152D          

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M  END
> <DATABASE_ID>
CHEM007614

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C=NC2C1C(=O)N(C)C(=O)N2C.OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1.OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O18.C15H14O6.C8H12N4O2/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10;16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-6,17,21-23,27-38H,7H2;1-5,13,15-20H,6H2;4-6H,1-3H3

> <INCHI_KEY>
NIEGILROZYGXMJ-UHFFFAOYSA-N

> <FORMULA>
C50H50N4O26

> <MOLECULAR_WEIGHT>
1122.952

> <EXACT_MASS>
1122.271327746

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
59.46200041177995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,7-trimethyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione; 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol; [3,5-dihydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.821272432999999

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.105931898288329

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.628542426447977

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902248577655

> <JCHEM_POLAR_SURFACE_AREA>
310.66

> <JCHEM_REFRACTIVITY>
143.2175

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-catechol; 1,3,7-trimethyl-4,5-dihydropurine-2,6-dione; tannic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
TEA EXTRACT (THEA SINENSIS L.)

> <CAS>
84650-60-2

$$$$