Mrv0541 02241211252D          

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   -1.0673   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB014150

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(C(=O)C3=C(C=C4OC5(C)CCCC(O5)C4=C3O)C2=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O7/c1-22-6-4-5-13(28-22)18-15(29-22)9-12-17(21(18)25)20(24)16-11(19(12)23)7-10(26-2)8-14(16)27-3/h7-9,13,25H,4-6H2,1-3H3

> <INCHI_KEY>
UOWSTUZKQCORDT-UHFFFAOYSA-N

> <FORMULA>
C22H20O7

> <MOLECULAR_WEIGHT>
396.39

> <EXACT_MASS>
396.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.81425721542559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.751751280666666

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.84640429678393

> <JCHEM_PKA_STRONGEST_BASIC>
-4.117604796260234

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
103.80159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014150

> <GENERIC_NAME>
6,8-Di-O-methylaverufin

$$$$