Mrv0541 05061307302D
26 29 0 0 0 0 999 V2000
4.6465 0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6465 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -0.3020 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
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 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
-2.5855 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 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
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 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
1.1270 -0.3020 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
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
6 5 2 0 0 0 0
10 3 1 0 0 0 0
10 7 2 0 0 0 0
11 4 1 0 0 0 0
12 5 1 0 0 0 0
13 9 2 0 0 0 0
13 11 1 0 0 0 0
14 7 1 0 0 0 0
14 11 2 0 0 0 0
15 8 2 0 0 0 0
16 8 1 0 0 0 0
16 12 2 0 0 0 0
17 15 1 0 0 0 0
18 13 1 0 0 0 0
18 17 1 0 0 0 0
19 12 1 0 0 0 0
19 17 2 0 0 0 0
20 1 1 0 0 0 0
20 2 1 0 0 0 0
20 6 1 0 0 0 0
21 10 1 0 0 0 0
22 14 1 0 0 0 0
23 15 1 0 0 0 0
24 18 2 0 0 0 0
25 9 1 0 0 0 0
25 19 1 0 0 0 0
26 16 1 0 0 0 0
26 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012257
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3
> <INCHI_KEY>
FNSFANUGPIQSTR-UHFFFAOYSA-N
> <FORMULA>
C20H16O6
> <MOLECULAR_WEIGHT>
352.3374
> <EXACT_MASS>
352.094688244
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
36.33706299021762
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one
> <ALOGPS_LOGP>
4.01
> <JCHEM_LOGP>
3.9774957916666667
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.928278932429604
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.316602477232474
> <JCHEM_PKA_STRONGEST_BASIC>
-4.79832139707335
> <JCHEM_POLAR_SURFACE_AREA>
96.22
> <JCHEM_REFRACTIVITY>
96.07629999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
parvisoflavone A
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012257
> <GENERIC_NAME>
Parvisoflavone A
$$$$