Mrv0541 05061307032D
27 30 0 0 0 0 999 V2000
7.1571 3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 2.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 4.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4426 4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 -0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4426 3.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 2.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 3.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8703 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 2.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5847 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 2.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4426 2.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 1.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5847 2.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 -0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 3.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5847 -0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 2 0 0 0 0
6 4 2 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
10 1 1 0 0 0 0
10 5 1 0 0 0 0
11 2 1 0 0 0 0
11 6 1 0 0 0 0
12 9 1 0 0 0 0
13 9 1 0 0 0 0
14 7 2 0 0 0 0
15 8 2 0 0 0 0
16 10 2 0 0 0 0
16 14 1 0 0 0 0
17 11 2 0 0 0 0
17 15 1 0 0 0 0
18 12 2 0 0 0 0
18 16 1 0 0 0 0
19 13 2 0 0 0 0
19 17 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 20 2 0 0 0 0
25 21 2 0 0 0 0
26 14 1 0 0 0 0
26 20 1 0 0 0 0
27 15 1 0 0 0 0
27 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011328
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C2C(O)=C(CC3=C(O)C4=C(C)C=CC=C4OC3=O)C(=O)OC2=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3
> <INCHI_KEY>
JUCUEMBIORWHSB-UHFFFAOYSA-N
> <FORMULA>
C21H16O6
> <MOLECULAR_WEIGHT>
364.3481
> <EXACT_MASS>
364.094688244
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
36.3584409984709
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one
> <ALOGPS_LOGP>
2.41
> <JCHEM_LOGP>
-0.5660629678970954
> <ALOGPS_LOGS>
-4.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.648019003598115
> <JCHEM_PKA_STRONGEST_ACIDIC>
-11.945737356630083
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1018140215809793
> <JCHEM_POLAR_SURFACE_AREA>
93.06
> <JCHEM_REFRACTIVITY>
99.27519999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxochromen-3-yl)methyl]-5-methylchromen-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011328
> <GENERIC_NAME>
Gerberinol
$$$$