Mrv0541 05061312242D          

 30 33  0  0  0  0            999 V2000
    4.1463    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  2  0  0  0  0
 23 17  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25 11  1  0  0  0  0
 25 18  2  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 27 16  1  0  0  0  0
 28  5  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021008

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(OC)=C2CC3C(CC2=C1CC=C(C)C)C(C)(C)OC1=C3C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O4/c1-15(2)7-9-17-19-13-22-20(12-21(19)24(29-6)14-23(17)28-5)18-10-8-16(27)11-25(18)30-26(22,3)4/h7-8,10-11,14,20,22,27H,9,12-13H2,1-6H3

> <INCHI_KEY>
VDNFSSVVXBUKRX-UHFFFAOYSA-N

> <FORMULA>
C26H32O4

> <MOLECULAR_WEIGHT>
408.5299

> <EXACT_MASS>
408.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.894158953627205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-en-1-yl)-6a,7,12,12a-tetrahydro-6H-5-oxatetraphen-3-ol

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.942333942999999

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.762502498834097

> <JCHEM_PKA_STRONGEST_BASIC>
-4.375811008926872

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
120.99309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-en-1-yl)-6a,7,12,12a-tetrahydro-5-oxatetraphen-3-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021008

> <GENERIC_NAME>
Heterophylol

$$$$