Mrv0541 02241221262D          

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   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB005990

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(O)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3

> <INCHI_KEY>
QQBSPLCHDUCBNM-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60826486048376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.2573496436666662

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.157641928115149

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.439667205318107

> <JCHEM_PKA_STRONGEST_BASIC>
-4.421939067793229

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.55890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chrysosplenol C

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005990

> <GENERIC_NAME>
Chrysosplenol

$$$$