Mrv0541 05061307162D          

 29 31  0  0  0  0            999 V2000
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   -4.3409   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027832

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=CC(C2=CC3=C(O2)C=C(O)C=C3)=C1C\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+

> <INCHI_KEY>
MQYYTNPXQXSQGM-CAOOACKPSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.16950491192469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-3-methoxyphenyl}-1-benzofuran-6-ol

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
6.323075067666667

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.375531519001338

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.76634353905054

> <JCHEM_PKA_STRONGEST_BASIC>
-3.066151432481598

> <JCHEM_POLAR_SURFACE_AREA>
62.83

> <JCHEM_REFRACTIVITY>
118.3832

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mulberrofuran A

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mulberrofuran A

> <CAS>
68978-04-1

$$$$