Mrv0541 05061310492D          

 35 38  0  0  0  0            999 V2000
    2.5559    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
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 20 10  1  0  0  0  0
 21 19  1  0  0  0  0
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 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  1  0  0  0  0
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 26 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
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 30 18  1  0  0  0  0
 31  7  1  0  0  0  0
 31 19  1  0  0  0  0
 32  9  1  0  0  0  0
 32 21  1  0  0  0  0
 33 12  1  0  0  0  0
 33 22  1  0  0  0  0
 34 14  1  0  0  0  0
 34 20  1  0  0  0  0
 35 22  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032406

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(26)34-20(10)21/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3

> <INCHI_KEY>
CVNASKZTCXDBBE-UHFFFAOYSA-N

> <FORMULA>
C23H28O12

> <MOLECULAR_WEIGHT>
496.4612

> <EXACT_MASS>
496.15807636

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.138892216798766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.7669804219999992

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.949454721195622

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.169576267987116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083682790268

> <JCHEM_POLAR_SURFACE_AREA>
177.51

> <JCHEM_REFRACTIVITY>
117.04119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-4-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-Byakangelicin 3'-glucoside

$$$$