Mrv1652309042000412D
24 26 0 0 0 0 999 V2000
3.9296 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 0.6187 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 4 2 0 0 0 0
10 5 1 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 8 2 0 0 0 0
13 10 1 0 0 0 0
14 9 2 0 0 0 0
15 9 1 0 0 0 0
16 12 1 0 0 0 0
16 14 1 0 0 0 0
17 16 2 0 0 0 0
18 15 2 0 0 0 0
18 17 1 0 0 0 0
19 12 2 0 0 0 0
20 17 1 0 0 0 0
21 1 1 0 0 0 0
21 11 1 0 0 0 0
22 2 1 0 0 0 0
22 15 1 0 0 0 0
23 3 1 0 0 0 0
23 18 1 0 0 0 0
24 13 1 0 0 0 0
24 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB006184
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3
> <INCHI_KEY>
QCDYOIZVELGOLZ-UHFFFAOYSA-N
> <FORMULA>
C18H16O6
> <MOLECULAR_WEIGHT>
328.316
> <EXACT_MASS>
328.094688244
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
33.962572508315965
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
3.36
> <JCHEM_LOGP>
2.84080598
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.217635169169874
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.936979593465546
> <JCHEM_PKA_STRONGEST_BASIC>
-4.377812474459346
> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001
> <JCHEM_REFRACTIVITY>
88.3417
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.14e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
salvigenin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB006184
> <GENERIC_NAME>
Salvigenin
$$$$