Mrv0541 02241210282D          

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M  END
> <DATABASE_ID>
CHEM031156

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1

> <INCHI_KEY>
ZYDDITZPGFXQSD-QKFRQTJPSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.5196

> <EXACT_MASS>
594.137340918

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
56.45469625746483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.812179691999999

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.074305970542673

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.56418332061728

> <JCHEM_PKA_STRONGEST_BASIC>
-5.176560376570383

> <JCHEM_POLAR_SURFACE_AREA>
240.98999999999995

> <JCHEM_REFRACTIVITY>
148.48890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gallocatechin-(4alpha->8)-epicatechin

> <CAS>
79199-56-7

$$$$