Mrv0541 02241215462D
27 29 0 0 0 0 999 V2000
-1.6718 0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 -0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 -1.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 0.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 -1.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 -0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 1.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6718 1.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 1.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1008 0.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1008 -1.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1008 -2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 -2.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 1.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 2.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 -1.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 -0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
1 6 2 0 0 0 0
7 6 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
12 16 2 0 0 0 0
1 17 1 0 0 0 0
17 18 1 0 0 0 0
2 19 1 0 0 0 0
19 20 1 0 0 0 0
3 21 1 0 0 0 0
21 22 1 0 0 0 0
8 23 2 0 0 0 0
16 24 1 0 0 0 0
24 25 1 0 0 0 0
9 26 1 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012615
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=CC(OC)=C(OC)C(OC)=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)16-19(25-4)15(21)13-10-14(23-2)18(24-3)20(26-5)17(13)27-16/h6-10H,1-5H3
> <INCHI_KEY>
DGNOHOXRWCCDLK-UHFFFAOYSA-N
> <FORMULA>
C20H20O7
> <MOLECULAR_WEIGHT>
372.3686
> <EXACT_MASS>
372.120902994
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
38.759046955748985
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
2.84
> <JCHEM_LOGP>
2.202703077333333
> <ALOGPS_LOGS>
-4.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.215813896208066
> <JCHEM_POLAR_SURFACE_AREA>
72.45
> <JCHEM_REFRACTIVITY>
99.54260000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
auranetin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012615
> <GENERIC_NAME>
Auranetin
$$$$