Np mrd loader

Showing NP-Card for Convallatoxoloside (NP0335595)

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Record Information
Version2.0
Created at2024-09-11 02:20:12 UTC
Updated at2024-09-11 02:20:12 UTC
NP-MRD IDNP0335595
Secondary Accession NumbersNone
Natural Product Identification
Common NameConvallatoxoloside
DescriptionConvallatoxoloside belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Based on a literature review very few articles have been published on Convallatoxoloside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335595 (Convallatoxoloside)


  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
    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
 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
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 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
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 22 13  1  0  0  0  0
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 29 16  1  0  0  0  0
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 32  2  1  0  0  0  0
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 32 19  1  0  0  0  0
 33  8  1  0  0  0  0
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 33 20  1  0  0  0  0
 34  9  1  0  0  0  0
 34 12  1  0  0  0  0
 34 33  1  0  0  0  0
 35 10  1  0  0  0  0
 35 21  1  0  0  0  0
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 36 13  1  0  0  0  0
 37 15  1  0  0  0  0
 38 23  2  0  0  0  0
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 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
Download

3D MOL for NP0335595 (Convallatoxoloside)

Download
3D SDF for NP0335595 (Convallatoxoloside)

  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
    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
 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
 28 26  1  0  0  0  0
 29 16  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 32  2  1  0  0  0  0
 32  7  1  0  0  0  0
 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
 34 33  1  0  0  0  0
 35 10  1  0  0  0  0
 35 21  1  0  0  0  0
 35 32  1  0  0  0  0
 36 13  1  0  0  0  0
 37 15  1  0  0  0  0
 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
> <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

$$$$

Download
3D-SDF for NP0335595 (Convallatoxoloside)
Download
PDB for NP0335595 (Convallatoxoloside)
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

Download
3D PDB for NP0335595 (Convallatoxoloside)
Download
SMILES for NP0335595 (Convallatoxoloside)
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
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INCHI for NP0335595 (Convallatoxoloside)
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
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View in JSmol
SynonymsNot Available
Chemical FormulaC35H54O15
Average Mass714.8020 Da
Monoisotopic Mass714.34627 Da
IUPAC Name4-{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 Name4-{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 NumberNot 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 KeyPHMHHZLBZSMXTG-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cardenolide glycosides and derivatives. These are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroid lactones  
Direct ParentCardenolide glycosides and derivatives  
Alternative Parents
Substituents
  • Cardanolide-glycoside
    • 

  • Steroidal glycoside
    • 

  • 19-hydroxysteroid
    • 

  • 14-hydroxysteroid
    • 

  • 5-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • 2-furanone
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Dihydrofuran
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tertiary alcohol
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ChemAxon
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)0.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity170.18 m³·mol⁻¹ChemAxon
Polarizability74.82 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available