Mrv0541 05061308022D          

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M  END
> <DATABASE_ID>
FDB013257

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(CCC(=O)\C=C\CCC2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+

> <INCHI_KEY>
JYHZFCAVESZNKO-HWKANZROSA-N

> <FORMULA>
C20H22O4

> <MOLECULAR_WEIGHT>
326.3863

> <EXACT_MASS>
326.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0239478675984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.786255688333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.453309583644405

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.784177609570458

> <JCHEM_PKA_STRONGEST_BASIC>
-4.474588382118512

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
95.56089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013257

> <GENERIC_NAME>
Gingerenone C

$$$$