Mrv0541 02241212282D          

 31 32  0  0  0  0            999 V2000
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   -5.1784    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639    2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    5.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    5.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 11  1  0  0  0  0
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  2 24  2  0  0  0  0
  3 25  1  0  0  0  0
  6 26  1  0  0  0  0
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 22 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023950

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+

> <INCHI_KEY>
NYGYGFOLOACYGB-NKUGMWFWSA-N

> <FORMULA>
C26H30O5

> <MOLECULAR_WEIGHT>
422.5134

> <EXACT_MASS>
422.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.20753187940685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{2-hydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-4-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.9909272776666675

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.067526115769795

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.886846663859098

> <JCHEM_PKA_STRONGEST_BASIC>
-1.443158881824536

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
125.79039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthoangelol G

> <JCHEM_VEBER_RULE>
0

> <NAME>
Xanthoangelol G

> <CAS>
265652-88-8

$$$$