NP-MRD: Showing NP-Card for Melongoside K (NP0335682)

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Record Information

Version

2.0

Created at

2024-09-11 02:43:49 UTC

Updated at

2024-09-11 02:43:49 UTC

NP-MRD ID

NP0335682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melongoside K

Description

Based on a literature review very few articles have been published on Melongoside K.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305162D          

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M  END


  Mrv2104 05262305162D          

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 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 72  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 48  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 56  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 68  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 73  1  0  0  0  0
 64 65  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3

> <INCHI_KEY>
AENUWGNJANYUDQ-UHFFFAOYNA-N

> <FORMULA>
C51H82O22

> <MOLECULAR_WEIGHT>
1047.195

> <EXACT_MASS>
1046.52977428

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
112.70334187025372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-6-{[5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.1091271619999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.193145958519363

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754593316656647

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575201405

> <JCHEM_POLAR_SURFACE_AREA>
335.06

> <JCHEM_REFRACTIVITY>
248.3754

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-6-{[5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <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                                  
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HETATM    2  C   UNK     0       6.773  -0.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.862  -2.202   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.760  -3.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.850  -4.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.385  -4.205   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.054  -4.974   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.718  -4.202   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.718  -2.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.062  -1.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.385  -2.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.565  -1.140   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.054  -6.508   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.713  -7.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.369  -6.508   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.951  -7.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.295  -6.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.295  -4.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.949  -4.163   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.392  -4.966   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.392  -3.417   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.616  -7.256   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.960  -6.479   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.281  -7.241   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.624  -6.467   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.945  -7.228   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.292  -6.451   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.521  -1.935   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.867  -1.158   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.867   0.366   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.521   1.143   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.162   5.743   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.841   4.982   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.498   5.759   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.498   7.282   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.170   5.743   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.849   4.982   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.849   3.428   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.170   2.666   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.488   3.428   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.230  -2.984   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.230  -1.445   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.638  -2.078   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.887  -1.181   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.735   0.350   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.984   1.248   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.332   0.984   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.081   0.086   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.945  -4.151   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.624  -4.912   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.281  -4.136   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.960  -4.928   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.216  -3.920   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.216  -1.935   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.534  -1.176   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.281  -2.612   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.001  -1.620   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.320  -2.379   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -10.664  -1.601   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.984  -2.363   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.655   0.714   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -8.001  -0.063   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.320   0.699   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.664  -0.047   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -11.984   0.714   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.852   2.694   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -5.852   1.143   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.534   0.381   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.188   1.127   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.188   2.681   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -1.841   3.458   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -0.498   2.653   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -9.320   2.253   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    3    6   10   12                                             
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    8   15   19   21                                             
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   52                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   50                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30   54                                                  
CONECT   30   29   31   69                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34   71                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   34   36   38                                                  
CONECT   38   37   39   72                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41    4   42                                                       
CONECT   42    2   41   43   48                                             
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   42   47                                                       
CONECT   49   50                                                            
CONECT   50   25   49   51                                                  
CONECT   51   50   52   56                                                  
CONECT   52   23   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   29   53   55                                                  
CONECT   55   54   68                                                       
CONECT   56   51   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59                                                            
CONECT   61   62                                                            
CONECT   62   57   61   63                                                  
CONECT   63   62   64   73                                                  
CONECT   64   59   63   65                                                  
CONECT   65   64                                                            
CONECT   66   67                                                            
CONECT   67   66   68                                                       
CONECT   68   55   67   69                                                  
CONECT   69   30   68   70                                                  
CONECT   70   69   71                                                       
CONECT   71   33   70   72                                                  
CONECT   72   38   71                                                       
CONECT   73   63                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₂O₂₂

Average Mass

1047.1950 Da

Monoisotopic Mass

1046.52977 Da

IUPAC Name

2-[(4,5-dihydroxy-6-{[5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3

InChI Key

AENUWGNJANYUDQ-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	-1.1	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	335.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	248.38 m³·mol⁻¹	ChemAxon
Polarizability	112.7 Å³	ChemAxon
Number of Rings	10	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Melongoside K (NP0335682)

MOL for NP0335682 (Melongoside K)

3D MOL for NP0335682 (Melongoside K)

3D SDF for NP0335682 (Melongoside K)

3D-SDF for NP0335682 (Melongoside K)

PDB for NP0335682 (Melongoside K)

3D PDB for NP0335682 (Melongoside K)

SMILES for NP0335682 (Melongoside K)

INCHI for NP0335682 (Melongoside K)

Structure for NP0335682 (Melongoside K)

3D Structure for NP0335682 (Melongoside K)