Mrv0541 05061310142D
26 29 0 0 0 0 999 V2000
5.3649 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 -0.3020 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
-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
3.6425 -0.2549 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
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 0.4125 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
-0.7145 -0.4125 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
0.0000 0.0000 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
4.1274 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 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 -0.4125 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
-2.8579 -1.6500 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
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
9 1 2 0 0 0 0
9 2 1 0 0 0 0
10 3 1 0 0 0 0
10 5 2 0 0 0 0
11 4 1 0 0 0 0
12 6 1 0 0 0 0
13 8 2 0 0 0 0
13 11 1 0 0 0 0
14 5 1 0 0 0 0
14 11 2 0 0 0 0
15 6 1 0 0 0 0
15 9 1 0 0 0 0
16 7 2 0 0 0 0
16 12 1 0 0 0 0
17 7 1 0 0 0 0
18 17 2 0 0 0 0
19 12 2 0 0 0 0
19 18 1 0 0 0 0
20 13 1 0 0 0 0
20 18 1 0 0 0 0
21 10 1 0 0 0 0
22 14 1 0 0 0 0
23 19 1 0 0 0 0
24 20 2 0 0 0 0
25 8 1 0 0 0 0
25 17 1 0 0 0 0
26 15 1 0 0 0 0
26 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017354
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=C)C1CC2=C(O)C3=C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-9(2)15-6-12-16(26-15)7-17-18(19(12)23)20(24)13(8-25-17)11-4-3-10(21)5-14(11)22/h3-5,7-8,15,21-23H,1,6H2,2H3
> <INCHI_KEY>
DOGAHANJPKBCGB-UHFFFAOYSA-N
> <FORMULA>
C20H16O6
> <MOLECULAR_WEIGHT>
352.3374
> <EXACT_MASS>
352.094688244
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
36.33767552118235
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(2,4-dihydroxyphenyl)-4-hydroxy-2-(prop-1-en-2-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one
> <ALOGPS_LOGP>
3.37
> <JCHEM_LOGP>
3.9934677953333333
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.89142295720165
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.291191166646634
> <JCHEM_PKA_STRONGEST_BASIC>
-4.7771374501132176
> <JCHEM_POLAR_SURFACE_AREA>
96.22
> <JCHEM_REFRACTIVITY>
94.57059999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.34e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lupinisoflavone A
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017354
> <GENERIC_NAME>
Lupinisoflavone A
$$$$