Mrv0541 02241220572D          

 34 37  0  0  0  0            999 V2000
   -8.9837   -2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6982   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6982   -3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9837   -3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2692   -3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2692   -2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548   -2.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548   -3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403   -3.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8403   -2.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1258   -2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969   -2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4125   -2.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -2.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9837   -4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -6.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5881   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5881   -7.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -7.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0171   -7.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0171   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -8.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737   -7.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5881   -4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5881   -4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -3.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737   -3.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  4 20  1  0  0  0  0
 12 21  1  0  0  0  0
  9 33  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023884

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O10/c25-13-8-16(27)14-10-21(33-22(31)4-2-11-1-3-15(26)17(28)5-11)24(34-20(14)9-13)12-6-18(29)23(32)19(30)7-12/h1-9,21,24-30,32H,10H2/b4-2+/t21-,24-/m1/s1

> <INCHI_KEY>
BNLVODKLELGOBT-WEDYXYFPSA-N

> <FORMULA>
C24H20O10

> <MOLECULAR_WEIGHT>
468.4096

> <EXACT_MASS>
468.10564686

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.70575101197346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <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-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.9183017683333325

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.039366782066208

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.534046348472804

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9235619173194225

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
119.5101

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epigallocatechin 3-O-caffeate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epigallocatechin 3-caffeate

> <CAS>
122412-14-0

$$$$