Mrv0541 05061307202D          

 32 35  0  0  0  0            999 V2000
   -2.5839    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 22  2  0  0  0  0
 30 25  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027913

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2CC(O3)C(C)(C)O)C1=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)21-18(28)11-19-16(10-20(31-19)25(3,4)30)24(21)32-23(15)14-8-6-13(26)9-17(14)27/h5-6,8-9,11,20,26-28,30H,7,10H2,1-4H3

> <INCHI_KEY>
ZDJLVJJUSHPYOI-UHFFFAOYSA-N

> <FORMULA>
C25H26O7

> <MOLECULAR_WEIGHT>
438.4697

> <EXACT_MASS>
438.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.845645981841706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-3-(3-methylbut-2-en-1-yl)-4H,8H,9H-furo[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.266419224666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.864322749907338

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.062830686781226

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106437461616533

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
121.26489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-3-(3-methylbut-2-en-1-yl)-8H,9H-furo[2,3-h]chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Albanin C

> <CAS>
73343-43-8

$$$$