Mrv0541 05061305222D          

 36 39  0  0  0  0            999 V2000
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    0.3230   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405   -2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890   -4.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -4.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3098   -2.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  2  0  0  0  0
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 36 22  1  0  0  0  0
 36 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024600

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O8/c1-16(2)15-23(32)35-26-24-20(12-8-18-9-14-21(30)34-25(18)24)33-27(26)28(3,4)36-22(31)13-7-17-5-10-19(29)11-6-17/h5-15,26-27,29H,1-4H3/b13-7+

> <INCHI_KEY>
JZZJEBOMWXWTEY-NTUHNPAUSA-N

> <FORMULA>
C28H26O8

> <MOLECULAR_WEIGHT>
490.5012

> <EXACT_MASS>
490.162767808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.962268304371044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.604470873333334

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398560615323936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900527692839886

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
132.85169999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Edulisin I

> <CAS>
96608-82-1

$$$$