Mrv0541 05061308262D
29 31 0 0 0 0 999 V2000
4.2868 3.3000 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
-2.1434 -1.2375 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
0.0000 -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
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
2.1434 2.0625 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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 0.0000 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
0.7145 -0.4125 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
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
0.7145 -1.2375 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
2.8579 3.3000 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
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 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
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 2 0 0 0 0
11 7 1 0 0 0 0
11 9 2 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
13 12 2 0 0 0 0
14 10 2 0 0 0 0
15 10 1 0 0 0 0
17 16 1 0 0 0 0
18 11 1 0 0 0 0
19 14 1 0 0 0 0
19 16 2 0 0 0 0
20 15 2 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
21 18 2 0 0 0 0
22 17 2 0 0 0 0
23 1 1 0 0 0 0
23 12 1 0 0 0 0
24 2 1 0 0 0 0
24 13 1 0 0 0 0
25 3 1 0 0 0 0
25 14 1 0 0 0 0
26 4 1 0 0 0 0
26 15 1 0 0 0 0
27 5 1 0 0 0 0
27 19 1 0 0 0 0
28 6 1 0 0 0 0
28 21 1 0 0 0 0
29 18 1 0 0 0 0
29 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014092
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(OC)=C2OC(=C(OC)C(=O)C2=C1OC)C1=CC(OC)=C(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-19(27-5)14(25-3)10-15(26-4)20(16)29-18/h7-10H,1-6H3
> <INCHI_KEY>
FONKMEBARQKMEH-UHFFFAOYSA-N
> <FORMULA>
C21H22O8
> <MOLECULAR_WEIGHT>
402.3946
> <EXACT_MASS>
402.13146768
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
41.37460149473032
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,6,8-tetramethoxy-4H-chromen-4-one
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
2.0450318116666657
> <ALOGPS_LOGS>
-4.64
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.127479492731232
> <JCHEM_POLAR_SURFACE_AREA>
81.68000000000002
> <JCHEM_REFRACTIVITY>
106.0058
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.25e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,6,8-tetramethoxychromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014092
> <GENERIC_NAME>
3,3',4',5,6,8-Hexamethoxyflavone
$$$$