Np mrd loader

Showing NP-Card for Glucoconvallatoxoloside (NP0335480)

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Record Information
Version2.0
Created at2024-09-11 01:48:00 UTC
Updated at2024-09-11 01:48:01 UTC
NP-MRD IDNP0335480
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlucoconvallatoxoloside
DescriptionGlucoconvallatoxoloside 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 Glucoconvallatoxoloside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335480 (Glucoconvallatoxoloside)


  Mrv2104 05262304202D          

 61 68  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
    0.7934   -2.4247    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
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 61 34  1  0  0  0  0
 61 36  1  0  0  0  0
M  END
Download

3D MOL for NP0335480 (Glucoconvallatoxoloside)

Download
3D SDF for NP0335480 (Glucoconvallatoxoloside)

  Mrv2104 05262304202D          

 61 68  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
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M  END
> <DATABASE_ID>
NP0335480

> <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(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3

> <INCHI_KEY>
MJMGVGSJSVKKJC-UHFFFAOYNA-N

> <FORMULA>
C41H64O20

> <MOLECULAR_WEIGHT>
876.943

> <EXACT_MASS>
876.399094461

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
91.02644306319979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.711107311

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.780208153737451

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877127776379648

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575201405

> <JCHEM_POLAR_SURFACE_AREA>
324.44000000000005

> <JCHEM_REFRACTIVITY>
202.5960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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 NP0335480 (Glucoconvallatoxoloside)
Download
PDB for NP0335480 (Glucoconvallatoxoloside)
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       1.481  -4.526   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.513  -5.068   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.715   6.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.366   4.799   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.491  -1.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.143   5.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.921   2.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.198   4.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.373   3.622   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.381   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.004  -5.974   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.029  -5.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.205   6.728   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.012  -7.152   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.535  -8.600   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.000  -0.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.068  -7.059   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.051  -8.871   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.477   0.818   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.061  -5.881   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.007  -1.807   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.552  -6.788   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.961   1.089   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.043  -7.694   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.538  -4.433   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.658   4.164   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.890   3.351   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.413   1.903   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.135   2.716   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.035  -4.255   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.990  -3.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.359   5.977   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.685   7.156   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.504  -6.881   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.542  -9.777   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.516  -0.901   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.591  -8.507   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.574 -10.320   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.469   1.996   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.577  -6.153   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.936   0.454   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.766   1.221   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.989   7.674   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.968  -0.088   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.437   2.538   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.520  -6.245   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       7.022  -4.162   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.530  -3.256   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.559  -7.965   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   38                                                            
CONECT    3    8   19                                                       
CONECT    4    7   21                                                       
CONECT    5    9   22                                                       
CONECT    6   10   20                                                       
CONECT    7    4   38                                                       
CONECT    8    3   39                                                       
CONECT    9    5   40                                                       
CONECT   10    6   41                                                       
CONECT   11   18   25                                                       
CONECT   12   19   40                                                       
CONECT   13   23   42                                                       
CONECT   14   24   43                                                       
CONECT   15   18   55                                                       
CONECT   16   39   44                                                       
CONECT   17    1   33   56                                                  
CONECT   18   11   15   20                                                  
CONECT   19    3   12   57                                                  
CONECT   20    6   18   38                                                  
CONECT   21    4   22   39                                                  
CONECT   22    5   21   41                                                  
CONECT   23   13   26   58                                                  
CONECT   24   14   34   59                                                  
CONECT   25   11   45   55                                                  
CONECT   26   23   27   46                                                  
CONECT   27   26   30   47                                                  
CONECT   28   31   33   48                                                  
CONECT   29   32   34   49                                                  
CONECT   30   27   36   50                                                  
CONECT   31   28   35   51                                                  
CONECT   32   29   37   52                                                  
CONECT   33   17   28   60                                                  
CONECT   34   24   29   61                                                  
CONECT   35   31   56   57                                                  
CONECT   36   30   58   61                                                  
CONECT   37   32   59   60                                                  
CONECT   38    2    7   20   41                                             
CONECT   39    8   16   21   40                                             
CONECT   40    9   12   39   53                                             
CONECT   41   10   22   38   54                                             
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   40                                                            
CONECT   54   41                                                            
CONECT   55   15   25                                                       
CONECT   56   17   35                                                       
CONECT   57   19   35                                                       
CONECT   58   23   36                                                       
CONECT   59   24   37                                                       
CONECT   60   33   37                                                       
CONECT   61   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  136    0
END

Download
3D PDB for NP0335480 (Glucoconvallatoxoloside)
Download
SMILES for NP0335480 (Glucoconvallatoxoloside)
CC1OC(OC2CCC3(CO)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
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INCHI for NP0335480 (Glucoconvallatoxoloside)
InChI=1/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC41H64O20
Average Mass876.9430 Da
Monoisotopic Mass876.39909 Da
IUPAC Name4-{7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1/C41H64O20/c1-17-33(60-37-32(52)29(49)34(24(14-43)59-37)61-36-30(50)27(47)26(46)23(13-42)58-36)28(48)31(51)35(56-17)57-19-3-8-39(16-44)21-4-7-38(2)20(18-11-25(45)55-15-18)6-10-41(38,54)22(21)5-9-40(39,53)12-19/h11,17,19-24,26-37,42-44,46-54H,3-10,12-16H2,1-2H3
InChI KeyMJMGVGSJSVKKJC-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
    • 

  • Oligosaccharide
    • 

  • 19-hydroxysteroid
    • 

  • 14-hydroxysteroid
    • 

  • 5-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • 2-furanone
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Dihydrofuran
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • 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-3.7ChemAxon
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area324.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity202.6 m³·mol⁻¹ChemAxon
Polarizability91.03 ųChemAxon
Number of Rings8ChemAxon
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