Mrv0541 02241218592D          

 23 27  0  0  0  0            999 V2000
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   -0.7412   -1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4410   -0.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB011855

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C2C3OC4=C(C=C5OCOC5=C4)C3(O)COC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3

> <INCHI_KEY>
LZMRDTLRSDRUSU-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.731171579758104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2(10),3,8,13,15,17-hexaen-1-ol

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7808418036666658

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.975073455591103

> <JCHEM_PKA_STRONGEST_BASIC>
-4.121902870524452

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
77.935

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2(10),3,8,13,15,17-hexaen-1-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011855

> <GENERIC_NAME>
Pisatin

$$$$