Mrv0541 05061311452D
27 29 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 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
7.8592 -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
2.1434 1.2375 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
5.7158 0.0000 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
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
2.8579 0.8250 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
1.4289 0.0000 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
6.4302 -0.4125 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
2.8579 0.0000 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
2.1434 -0.4125 0.0000 C 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 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
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 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
7 6 2 0 0 0 0
11 8 2 0 0 0 0
11 9 1 0 0 0 0
12 6 1 0 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 7 1 0 0 0 0
15 10 2 0 0 0 0
15 11 1 0 0 0 0
16 8 1 0 0 0 0
17 9 2 0 0 0 0
18 12 2 0 0 0 0
19 16 2 0 0 0 0
19 17 1 0 0 0 0
20 14 2 0 0 0 0
20 18 1 0 0 0 0
21 13 2 0 0 0 0
22 1 1 0 0 0 0
22 14 1 0 0 0 0
23 2 1 0 0 0 0
23 16 1 0 0 0 0
24 3 1 0 0 0 0
24 17 1 0 0 0 0
25 4 1 0 0 0 0
25 19 1 0 0 0 0
26 5 1 0 0 0 0
26 20 1 0 0 0 0
27 15 1 0 0 0 0
27 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020046
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-14-7-6-12-13(21)10-15(27-18(12)20(14)26-5)11-8-16(23-2)19(25-4)17(9-11)24-3/h6-10H,1-5H3
> <INCHI_KEY>
IQXUAKMLDBLFJK-UHFFFAOYSA-N
> <FORMULA>
C20H20O7
> <MOLECULAR_WEIGHT>
372.3686
> <EXACT_MASS>
372.120902994
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
38.692599355295116
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
2.97
> <JCHEM_LOGP>
2.1790287703333333
> <ALOGPS_LOGS>
-4.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.590694035870882
> <JCHEM_PKA_STRONGEST_BASIC>
-4.208986158282178
> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002
> <JCHEM_REFRACTIVITY>
99.28719999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.38e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020046
> <GENERIC_NAME>
3',4',5',7,8-Pentamethoxyflavone
$$$$