Mrv0541 02241212182D
25 26 0 0 0 0 999 V2000
-3.9482 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6627 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6627 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9482 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0530 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0530 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3772 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0916 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9482 -2.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -2.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 -2.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 -2.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7675 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
13 12 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
13 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
2 17 1 0 0 0 0
17 18 1 0 0 0 0
4 19 1 0 0 0 0
8 20 2 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
16 23 1 0 0 0 0
23 24 1 0 0 0 0
7 25 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0301907
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=C(\C=C\C(=O)C2=C(OC)C=C(OC)C=C2O)C(OC)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+
> <INCHI_KEY>
IAUDUEQNUVKNBT-SOFGYWHQSA-N
> <FORMULA>
C19H20O6
> <MOLECULAR_WEIGHT>
344.3585
> <EXACT_MASS>
344.125988372
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
36.24085053798916
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
> <ALOGPS_LOGP>
3.54
> <JCHEM_LOGP>
3.6060749246666663
> <ALOGPS_LOGS>
-4.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.619833934151988
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.189281764302196
> <JCHEM_PKA_STRONGEST_BASIC>
-4.257566081638548
> <JCHEM_POLAR_SURFACE_AREA>
74.22
> <JCHEM_REFRACTIVITY>
94.71069999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cerasidin
> <JCHEM_VEBER_RULE>
0
$$$$