Mrv0541 05061312292D
28 31 0 0 0 0 999 V2000
4.6465 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6465 0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
10 9 2 0 0 0 0
12 5 2 0 0 0 0
12 6 1 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
15 11 2 0 0 0 0
15 14 1 0 0 0 0
16 11 1 0 0 0 0
17 16 2 0 0 0 0
18 17 1 0 0 0 0
19 12 1 0 0 0 0
20 14 2 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
21 19 2 0 0 0 0
22 1 1 0 0 0 0
22 2 1 0 0 0 0
22 10 1 0 0 0 0
23 13 1 0 0 0 0
24 18 2 0 0 0 0
25 3 1 0 0 0 0
25 16 1 0 0 0 0
26 4 1 0 0 0 0
26 21 1 0 0 0 0
27 19 1 0 0 0 0
27 20 1 0 0 0 0
28 15 1 0 0 0 0
28 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021139
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C2C(=O)C(OC)=C(OC2=C2C=CC(C)(C)OC2=C1)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16(25-3)17-18(24)21(26-4)19(27-20(14)17)12-5-7-13(23)8-6-12/h5-11,23H,1-4H3
> <INCHI_KEY>
VNNMTQJSNKAONW-UHFFFAOYSA-N
> <FORMULA>
C22H20O6
> <MOLECULAR_WEIGHT>
380.3906
> <EXACT_MASS>
380.125988372
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
40.28328353777982
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-3,5-dimethoxy-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one
> <ALOGPS_LOGP>
4.36
> <JCHEM_LOGP>
3.2727749546666662
> <ALOGPS_LOGS>
-4.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.545202268183248
> <JCHEM_PKA_STRONGEST_BASIC>
-4.426866866450909
> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001
> <JCHEM_REFRACTIVITY>
106.52729999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.27e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-3,5-dimethoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021139
> <GENERIC_NAME>
2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
$$$$