Mrv0541 02241221082D          

 26 27  0  0  0  0            999 V2000
   -1.1277    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -1.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712   -2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -1.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
  7 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023857

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC(O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+

> <INCHI_KEY>
YSOKENZJQWPLRA-UXBLZVDNSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.902982384264064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
4.331213002666666

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.112576895823786

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.246180823362693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0593517556375085

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
101.9878

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthoangelol D

> <JCHEM_VEBER_RULE>
0

> <NAME>
Xanthoangelol D

> <CAS>
132998-83-5

$$$$