Theaflavin 3,3'-O-digallate
  Mrv2104 06072104212D          

 63 70  0  0  0  0            999 V2000
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   -0.2790   -2.5250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4224   -3.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000286

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O2)C2=CC(O)=C(O)C3=C2C=C(C=C(O)C3=O)C2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34+,40?,41?/s2

> <INCHI_KEY>
ZEASWHWETFMWCV-YGVLWAIQNA-N

> <FORMULA>
C43H32O20

> <MOLECULAR_WEIGHT>
868.709

> <EXACT_MASS>
868.14869343

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.39536948293307955

> <JCHEM_AVERAGE_POLARIZABILITY>
82.10836325885575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-{8-[(3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
5.99747151

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.007228198695772

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.505413791253961

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5680281383080943

> <JCHEM_POLAR_SURFACE_AREA>
351.12

> <JCHEM_REFRACTIVITY>
215.7968

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-{8-[(3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$