Mrv0541 02241217562D          

 67 74  0  0  0  0            999 V2000
   -3.2374    2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    1.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    3.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531    1.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    2.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    3.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    3.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    5.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    5.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    5.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    5.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    4.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -3.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -3.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -4.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -4.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -4.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -3.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -4.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -4.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -5.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -4.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -3.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -3.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 43  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 55  1  0  0  0  0
 45 46  1  0  0  0  0
 45 53  2  0  0  0  0
 46 47  2  0  0  0  0
 46 49  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 49 50  2  0  0  0  0
 49 67  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
 57 66  1  0  0  0  0
 58 59  1  0  0  0  0
 58 65  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033629

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2

> <INCHI_KEY>
LUYANQLLUZLLRS-UHFFFAOYSA-N

> <FORMULA>
C43H36O24

> <MOLECULAR_WEIGHT>
936.7315

> <EXACT_MASS>
936.15965208

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
86.0528288206287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.301724505666665

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.682266572462004

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.412933715229404

> <JCHEM_PKA_STRONGEST_BASIC>
-5.196085608578756

> <JCHEM_POLAR_SURFACE_AREA>
424.2000000000001

> <JCHEM_REFRACTIVITY>
222.0799

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Theaflavonin

> <CAS>
144207-59-0

$$$$