Mrv0541 05061307202D
42 47 0 0 0 0 999 V2000
-1.4289 -6.6000 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
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 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
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 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
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -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
5.0013 -0.4125 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
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 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
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 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
-0.7145 -2.8875 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
2.8579 -1.6500 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 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 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
-0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 3 1 0 0 0 0
7 4 2 0 0 0 0
8 5 2 0 0 0 0
15 3 2 0 0 0 0
15 4 1 0 0 0 0
16 5 1 0 0 0 0
16 9 2 0 0 0 0
17 6 2 0 0 0 0
17 7 1 0 0 0 0
18 10 2 0 0 0 0
18 11 1 0 0 0 0
19 9 1 0 0 0 0
20 10 1 0 0 0 0
21 12 2 0 0 0 0
22 12 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 8 1 0 0 0 0
25 19 2 0 0 0 0
26 14 2 0 0 0 0
26 15 1 0 0 0 0
27 13 2 0 0 0 0
27 16 1 0 0 0 0
28 11 2 0 0 0 0
29 19 1 0 0 0 0
29 21 1 0 0 0 0
30 20 2 0 0 0 0
30 23 1 0 0 0 0
30 28 1 0 0 0 0
31 22 2 0 0 0 0
31 24 1 0 0 0 0
32 29 2 0 0 0 0
32 31 1 0 0 0 0
33 17 1 0 0 0 0
34 20 1 0 0 0 0
35 21 1 0 0 0 0
36 22 1 0 0 0 0
37 23 2 0 0 0 0
38 24 2 0 0 0 0
39 1 1 0 0 0 0
39 18 1 0 0 0 0
40 2 1 0 0 0 0
40 25 1 0 0 0 0
41 27 1 0 0 0 0
41 28 1 0 0 0 0
42 26 1 0 0 0 0
42 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011902
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(=C(OC)C=C1)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3
> <INCHI_KEY>
AIFCFBUSLAEIBR-UHFFFAOYSA-N
> <FORMULA>
C32H22O10
> <MOLECULAR_WEIGHT>
566.5111
> <EXACT_MASS>
566.121296924
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
57.787594467693694
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
4.96
> <JCHEM_LOGP>
5.379145925333332
> <ALOGPS_LOGS>
-5.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.293695666086094
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.280961744481483
> <JCHEM_PKA_STRONGEST_BASIC>
-4.558766652095681
> <JCHEM_POLAR_SURFACE_AREA>
151.98
> <JCHEM_REFRACTIVITY>
153.8706
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.85e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ginkgetin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011902
> <GENERIC_NAME>
Ginkgetin
$$$$