Mrv1652310061700452D
24 26 0 0 0 0 999 V2000
2.8579 0.0000 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
-2.1434 2.0625 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
-2.8579 2.4750 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
-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 2.0625 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 0.8250 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
0.7145 -0.4125 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
0.0000 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 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
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 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
5 3 1 0 0 0 0
6 4 2 0 0 0 0
8 3 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 7 2 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
13 12 2 0 0 0 0
15 12 1 0 0 0 0
15 14 2 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
17 16 2 0 0 0 0
18 9 1 0 0 0 0
19 10 2 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 1 1 0 0 0 0
22 16 1 0 0 0 0
23 2 1 0 0 0 0
23 17 1 0 0 0 0
24 11 1 0 0 0 0
24 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016710
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1O)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3
> <INCHI_KEY>
IODGQWWTJYDCLN-UHFFFAOYSA-N
> <FORMULA>
C17H14O7
> <MOLECULAR_WEIGHT>
330.2889
> <EXACT_MASS>
330.073952802
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
32.67832807370972
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,8-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
> <ALOGPS_LOGP>
3.00
> <JCHEM_LOGP>
2.391346602333333
> <ALOGPS_LOGS>
-3.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.884787270997318
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.234380771143353
> <JCHEM_PKA_STRONGEST_BASIC>
-4.607370800229603
> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002
> <JCHEM_REFRACTIVITY>
85.8403
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
isothymusin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016710
> <GENERIC_NAME>
Isothymusin
$$$$