Mrv0541 02241211172D
25 27 0 0 0 0 999 V2000
-2.1427 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5707 1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 2.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5707 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5707 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5707 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8560 -1.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -2.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 -2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 7 2 0 0 0 0
3 4 2 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016701
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(OC)C=C2)C(O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-11-5-4-9(6-13(11)23-2)12-7-10(19)16-14(25-12)8-15(24-3)17(20)18(16)21/h4-8,20-21H,1-3H3
> <INCHI_KEY>
QIEMGQKOGFTYLN-UHFFFAOYSA-N
> <FORMULA>
C18H16O7
> <MOLECULAR_WEIGHT>
344.3154
> <EXACT_MASS>
344.089602866
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
34.958299452385106
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one
> <ALOGPS_LOGP>
2.93
> <JCHEM_LOGP>
2.5372406583333333
> <ALOGPS_LOGS>
-4.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.606653192778072
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.765607878591004
> <JCHEM_PKA_STRONGEST_BASIC>
-4.3837792571484755
> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002
> <JCHEM_REFRACTIVITY>
90.3226
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016701
> <GENERIC_NAME>
6-Hydroxyluteolin 7,3',4'-trimethyl ether
$$$$