NP-MRD: Showing NP-Card for Convallatoxoloside (NP0335595)

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Record Information

Version

2.0

Created at

2024-09-11 02:20:12 UTC

Updated at

2024-09-11 02:20:12 UTC

NP-MRD ID

NP0335595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Convallatoxoloside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304522D          

 50 56  0  0  0  0            999 V2000
    3.4813   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -3.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -3.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -4.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -4.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17 11  2  0  0  0  0
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 35 21  1  0  0  0  0
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 38 23  2  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 34  1  0  0  0  0
 45 35  1  0  0  0  0
 46 14  1  0  0  0  0
 46 23  1  0  0  0  0
 47 16  1  0  0  0  0
 47 30  1  0  0  0  0
 48 18  1  0  0  0  0
 48 30  1  0  0  0  0
 49 22  1  0  0  0  0
 49 31  1  0  0  0  0
 50 29  1  0  0  0  0
 50 31  1  0  0  0  0
M  END


  Mrv2104 05262304522D          

 50 56  0  0  0  0            999 V2000
    3.4813   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -3.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -3.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -4.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1692   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  1  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 25  1  0  0  0  0
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 32 19  1  0  0  0  0
 33  8  1  0  0  0  0
 33 15  1  0  0  0  0
 33 20  1  0  0  0  0
 34  9  1  0  0  0  0
 34 12  1  0  0  0  0
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 35 10  1  0  0  0  0
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 36 13  1  0  0  0  0
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 39 24  1  0  0  0  0
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 41 26  1  0  0  0  0
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 44 34  1  0  0  0  0
 45 35  1  0  0  0  0
 46 14  1  0  0  0  0
 46 23  1  0  0  0  0
 47 16  1  0  0  0  0
 47 30  1  0  0  0  0
 48 18  1  0  0  0  0
 48 30  1  0  0  0  0
 49 22  1  0  0  0  0
 49 31  1  0  0  0  0
 50 29  1  0  0  0  0
 50 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3

> <INCHI_KEY>
PHMHHZLBZSMXTG-UHFFFAOYNA-N

> <FORMULA>
C35H54O15

> <MOLECULAR_WEIGHT>
714.802

> <EXACT_MASS>
714.346271039

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.82445653592421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
-1.9402716653333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.942607542996926

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.878846293250291

> <JCHEM_PKA_STRONGEST_BASIC>
0.2421316662598708

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
170.18270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       6.498  -2.714   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.330   5.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.398   4.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.850   5.071   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.904   0.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.626   2.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666   5.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.882   4.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.420   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.351   1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.682   5.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.929   1.632   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.513  -5.068   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.715   6.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.491  -1.536   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.373   3.622   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.029  -5.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.205   6.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.552  -6.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.068  -7.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.000  -0.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.061  -5.881   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.477   0.818   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.007  -1.807   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.961   1.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.538  -4.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.520  -6.245   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.359   5.977   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.685   7.156   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.559  -7.965   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.591  -8.507   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.516  -0.901   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.577  -6.153   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.469   1.996   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.936   0.454   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.766   1.221   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.989   7.674   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.968  -0.088   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.022  -4.162   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.530  -3.256   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   32                                                            
CONECT    3    8   18                                                       
CONECT    4    7   20                                                       
CONECT    5    9   21                                                       
CONECT    6   10   19                                                       
CONECT    7    4   32                                                       
CONECT    8    3   33                                                       
CONECT    9    5   34                                                       
CONECT   10    6   35                                                       
CONECT   11   17   23                                                       
CONECT   12   18   34                                                       
CONECT   13   22   36                                                       
CONECT   14   17   46                                                       
CONECT   15   33   37                                                       
CONECT   16    1   29   47                                                  
CONECT   17   11   14   19                                                  
CONECT   18    3   12   48                                                  
CONECT   19    6   17   32                                                  
CONECT   20    4   21   33                                                  
CONECT   21    5   20   35                                                  
CONECT   22   13   24   49                                                  
CONECT   23   11   38   46                                                  
CONECT   24   22   25   39                                                  
CONECT   25   24   27   40                                                  
CONECT   26   28   29   41                                                  
CONECT   27   25   31   42                                                  
CONECT   28   26   30   43                                                  
CONECT   29   16   26   50                                                  
CONECT   30   28   47   48                                                  
CONECT   31   27   49   50                                                  
CONECT   32    2    7   19   35                                             
CONECT   33    8   15   20   34                                             
CONECT   34    9   12   33   44                                             
CONECT   35   10   21   32   45                                             
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   34                                                            
CONECT   45   35                                                            
CONECT   46   14   23                                                       
CONECT   47   16   30                                                       
CONECT   48   18   30                                                       
CONECT   49   22   31                                                       
CONECT   50   29   31                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₅

Average Mass

714.8020 Da

Monoisotopic Mass

714.34627 Da

IUPAC Name

4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3

InChI Key

PHMHHZLBZSMXTG-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.9	ChemAxon
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.18 m³·mol⁻¹	ChemAxon
Polarizability	74.82 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Convallatoxoloside (NP0335595)

MOL for NP0335595 (Convallatoxoloside)

3D MOL for NP0335595 (Convallatoxoloside)

3D SDF for NP0335595 (Convallatoxoloside)

3D-SDF for NP0335595 (Convallatoxoloside)

PDB for NP0335595 (Convallatoxoloside)

3D PDB for NP0335595 (Convallatoxoloside)

SMILES for NP0335595 (Convallatoxoloside)

INCHI for NP0335595 (Convallatoxoloside)

Structure for NP0335595 (Convallatoxoloside)

3D Structure for NP0335595 (Convallatoxoloside)