Mrv0541 02241212192D          

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M  CHG  1  26   1
M  END
> <DATABASE_ID>
CHEM023973

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C([O+]=C2C2=CC=C(O)C=C2)C(C2[C@@H](O)[C@H](OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C=C2)=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O15/c37-13-25-29(44)31(46)32(47)36(50-25)49-24-11-19-20(41)12-22(43)27(35(19)51-33(24)14-1-5-16(38)6-2-14)28-26-21(42)9-18(40)10-23(26)48-34(30(28)45)15-3-7-17(39)8-4-15/h1-12,25,28-32,34,36-37,44-47H,13H2,(H5-,38,39,40,41,42,43)/p+1/t25-,28?,29-,30-,31+,32-,34-,36-/m1/s1

> <INCHI_KEY>
UCHHYHHTRCIREP-HDRWLXGWSA-O

> <FORMULA>
C36H33O15

> <MOLECULAR_WEIGHT>
705.6382

> <EXACT_MASS>
705.181945386

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
68.76340971069959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.341899999999999

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.755509899388834

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6403922474895705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789504700866686

> <JCHEM_POLAR_SURFACE_AREA>
263.35999999999996

> <JCHEM_REFRACTIVITY>
184.80400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epiafzelechin-(4alpha->8)-pelargonidin 3'-glucoside

> <CAS>
753008-67-2

$$$$