Mrv0541 05061312262D          

 32 35  0  0  0  0            999 V2000
    8.0057    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    4.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    4.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
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 28 24  1  0  0  0  0
 29 25  2  0  0  0  0
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 32 21  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034300

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)C1=C(C(O2)C=C(C)C)C(=O)C2=C(O1)C=C(O)C(\C=C\C(C)C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+

> <INCHI_KEY>
FUOITKFXHPXSCA-SOFGYWHQSA-N

> <FORMULA>
C26H26O6

> <MOLECULAR_WEIGHT>
434.481

> <EXACT_MASS>
434.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.52246456938446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxy-8-methoxy-2-[(1E)-3-methylbut-1-en-1-yl]-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
5.604206308999999

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.061582539861044

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.518378580271864

> <JCHEM_PKA_STRONGEST_BASIC>
-4.529442542469858

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
125.02769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloartocarpin A

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cycloartocarpin

> <CAS>
156127-37-6

$$$$