Mrv0541 05061311102D
63 70 0 0 0 0 999 V2000
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0374 0.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 3 2 0 0 0 0
16 1 2 0 0 0 0
16 2 1 0 0 0 0
17 3 1 0 0 0 0
17 11 2 0 0 0 0
18 7 2 0 0 0 0
18 8 1 0 0 0 0
19 9 2 0 0 0 0
19 10 1 0 0 0 0
20 4 2 0 0 0 0
20 5 1 0 0 0 0
21 12 2 0 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
23 6 1 0 0 0 0
24 12 1 0 0 0 0
25 15 2 0 0 0 0
26 7 1 0 0 0 0
27 8 2 0 0 0 0
28 9 1 0 0 0 0
29 10 2 0 0 0 0
30 15 1 0 0 0 0
30 22 2 0 0 0 0
31 11 1 0 0 0 0
31 23 2 0 0 0 0
32 13 2 0 0 0 0
33 14 1 0 0 0 0
34 24 2 0 0 0 0
34 32 1 0 0 0 0
35 25 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
37 22 1 0 0 0 0
37 35 2 0 0 0 0
38 26 2 0 0 0 0
38 27 1 0 0 0 0
39 28 2 0 0 0 0
39 29 1 0 0 0 0
40 36 1 0 0 0 0
41 17 1 0 0 0 0
41 33 1 0 0 0 0
42 16 1 0 0 0 0
42 40 1 0 0 0 0
43 18 1 0 0 0 0
44 19 1 0 0 0 0
45 20 1 0 0 0 0
46 21 1 0 0 0 0
47 23 1 0 0 0 0
48 24 1 0 0 0 0
49 25 1 0 0 0 0
50 26 1 0 0 0 0
51 27 1 0 0 0 0
52 28 1 0 0 0 0
53 29 1 0 0 0 0
54 37 1 0 0 0 0
55 38 1 0 0 0 0
56 39 1 0 0 0 0
57 40 1 0 0 0 0
58 43 2 0 0 0 0
59 44 2 0 0 0 0
60 30 1 0 0 0 0
60 41 1 0 0 0 0
61 32 1 0 0 0 0
61 42 1 0 0 0 0
62 31 1 0 0 0 0
62 43 1 0 0 0 0
63 33 1 0 0 0 0
63 44 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019065
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2)C=C1O)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C44H34O19/c45-20-4-1-16(2-5-20)42-40(57)36(34-24(48)12-21(46)13-32(34)61-42)35-25(49)15-30-22(37(35)54)14-33(63-44(59)19-9-28(52)39(56)29(53)10-19)41(60-30)17-3-6-23(47)31(11-17)62-43(58)18-7-26(50)38(55)27(51)8-18/h1-13,15,33,36,40-42,45-57H,14H2
> <INCHI_KEY>
IZXCBTVNQUYTED-UHFFFAOYSA-N
> <FORMULA>
C44H34O19
> <MOLECULAR_WEIGHT>
866.7294
> <EXACT_MASS>
866.169428906
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
84.89636770638737
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)phenyl]-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.06
> <JCHEM_LOGP>
6.708218988333333
> <ALOGPS_LOGS>
-4.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.352351292517733
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.77077645606642
> <JCHEM_PKA_STRONGEST_BASIC>
-4.35181791626134
> <JCHEM_POLAR_SURFACE_AREA>
334.05
> <JCHEM_REFRACTIVITY>
216.0565000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)phenyl]-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019065
> <GENERIC_NAME>
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate
$$$$