Mrv0541 05061305252D
24 26 0 0 0 0 999 V2000
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 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
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -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
4.2868 -1.6500 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
2.1434 -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
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -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
2.1434 -1.2375 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
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
10 4 1 0 0 0 0
10 6 2 0 0 0 0
11 7 2 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 6 1 0 0 0 0
14 9 1 0 0 0 0
15 5 1 0 0 0 0
15 13 2 0 0 0 0
16 7 1 0 0 0 0
16 12 2 0 0 0 0
17 8 2 0 0 0 0
17 12 1 0 0 0 0
18 10 1 0 0 0 0
18 14 1 0 0 0 0
19 13 1 0 0 0 0
20 14 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 16 1 0 0 0 0
24 17 1 0 0 0 0
24 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002575
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(OC)=C2CC(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H20O6/c1-21-11-7-16(23-3)12-9-14(20)18(24-17(12)8-11)10-4-5-15(22-2)13(19)6-10/h4-8,14,18-20H,9H2,1-3H3
> <INCHI_KEY>
WCBCDLSKTYUDDL-UHFFFAOYSA-N
> <FORMULA>
C18H20O6
> <MOLECULAR_WEIGHT>
332.3478
> <EXACT_MASS>
332.125988372
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
34.48734967623115
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol
> <ALOGPS_LOGP>
1.91
> <JCHEM_LOGP>
2.2327891833333338
> <ALOGPS_LOGS>
-3.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.898393310591281
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.786657323400123
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2919391902841353
> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001
> <JCHEM_REFRACTIVITY>
87.44659999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002575
> <GENERIC_NAME>
5,7,4'-Trimethylcatechin
$$$$