Mrv0541 05061311392D
37 40 0 0 0 0 999 V2000
1.4289 -4.1250 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
5.0013 -1.2375 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
2.8579 0.8250 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
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 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
2.8579 0.0000 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
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 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
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -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
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 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 -4.9500 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
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 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
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -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
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
10 1 1 0 0 0 0
11 2 1 0 0 0 0
12 3 1 0 0 0 0
13 4 2 0 0 0 0
13 5 1 0 0 0 0
14 6 2 0 0 0 0
14 7 1 0 0 0 0
15 8 2 0 0 0 0
15 9 1 0 0 0 0
16 8 1 0 0 0 0
17 9 2 0 0 0 0
18 16 2 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
21 10 1 0 0 0 0
21 20 1 0 0 0 0
22 13 1 0 0 0 0
23 19 1 0 0 0 0
23 22 2 0 0 0 0
24 20 1 0 0 0 0
25 24 1 0 0 0 0
26 11 2 0 0 0 0
27 12 2 0 0 0 0
28 14 1 0 0 0 0
29 15 1 0 0 0 0
30 16 1 0 0 0 0
31 19 2 0 0 0 0
32 20 1 0 0 0 0
33 10 1 0 0 0 0
33 25 1 0 0 0 0
34 11 1 0 0 0 0
34 21 1 0 0 0 0
35 12 1 0 0 0 0
35 24 1 0 0 0 0
36 17 1 0 0 0 0
36 22 1 0 0 0 0
37 23 1 0 0 0 0
37 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019835
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(O)C1OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c1-10-21(34-11(2)26)20(32)24(35-12(3)27)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3
> <INCHI_KEY>
VWQNZPASHLNLEM-UHFFFAOYSA-N
> <FORMULA>
C25H24O12
> <MOLECULAR_WEIGHT>
516.4509
> <EXACT_MASS>
516.126776232
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
49.8641903685686
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-(acetyloxy)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl acetate
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
2.0878908130000013
> <ALOGPS_LOGS>
-3.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.440262766297902
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433887996436966
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7064479614066785
> <JCHEM_POLAR_SURFACE_AREA>
178.27999999999994
> <JCHEM_REFRACTIVITY>
124.05389999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.31e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019835
> <GENERIC_NAME>
2'',4''-Diacetylafzelin
$$$$