NP-MRD: Showing NP-Card for Melilotoside D (NP0336310)

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Record Information

Version

2.0

Created at

2024-09-11 05:39:07 UTC

Updated at

2024-09-11 05:39:08 UTC

NP-MRD ID

NP0336310

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melilotoside D

Description

Based on a literature review very few articles have been published on Melilotoside D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308112D          

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M  END


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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 60  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 68  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 67  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
M  END
> <DATABASE_ID>
NP0336310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC3C(O)C(O)COC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C52H86O20/c1-23-33(58)37(62)39(64)44(67-23)72-42-40(70-43-38(63)34(59)26(55)20-65-43)36(61)28(19-53)68-46(42)71-41-35(60)27(56)21-66-45(41)69-32-12-13-49(5)29(50(32,6)22-54)11-14-52(8)30(49)10-9-24-25-17-47(2,3)18-31(57)48(25,4)15-16-51(24,52)7/h9,23,25-46,53-64H,10-22H2,1-8H3

> <INCHI_KEY>
MKFBJAPUHISATM-UHFFFAOYNA-N

> <FORMULA>
C52H86O20

> <MOLECULAR_WEIGHT>
1031.24

> <EXACT_MASS>
1030.571245169

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
110.44366685561734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(4,5-dihydroxy-2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
0.11579587866666533

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.332057859309197

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.86684627734621

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774598026353

> <JCHEM_POLAR_SURFACE_AREA>
316.59999999999997

> <JCHEM_REFRACTIVITY>
251.38200000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(4,5-dihydroxy-2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-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      10.888   6.697   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.220   5.926   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.450   4.386   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.117   3.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.783   4.386   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.449   3.616   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.449   2.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.783   1.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.117   2.076   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.450   1.306   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.115   1.306   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.218   2.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.218   3.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.553   4.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.885   3.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.885   5.156   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.783  -0.234   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.116  -1.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.450  -0.234   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.783  -1.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.117  -0.234   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.115  -4.854   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.448  -5.624   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.448  -7.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.782  -7.934   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.781  -9.474   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.221   8.237   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.221   6.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.887   5.926   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.552   6.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.220   5.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.220   4.386   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.552   3.616   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.888   5.156   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.553   5.926   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.553   4.386   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.221   3.616   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.887   4.386   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.887   2.846   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.552   2.076   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.220   1.306   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.885   2.076   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.553   1.306   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.541   0.128   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.562   0.128   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.088  -1.319   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.544  10.187   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.553   9.007   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.565  10.187   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.117  -3.314   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.783  -2.544   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.450  -3.314   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.116  -2.544   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.782  -3.314   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.782  -4.854   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.116  -5.624   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.116  -7.164   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.449  -7.934   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.450  -4.854   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.783  -5.624   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.783  -7.164   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -9.116  -7.934   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.450  -7.165   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -11.784  -7.935   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -11.784  -4.855   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -10.450  -5.625   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.117  -4.854   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -10.022  -3.609   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.114  -7.934   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       5.540   5.164   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -10.451  -1.005   0.000  0.00  0.00           O+0
CONECT    1    2   49                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   18                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   33   43                                             
CONECT   17   16                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   54                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   52                                                  
CONECT   22   21   72                                                       
CONECT   23   24                                                            
CONECT   24   23   25   56                                                  
CONECT   25   24   26   70                                                  
CONECT   26   25   27   58                                                  
CONECT   27   26                                                            
CONECT   28   29   49                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   16   32   34                                                  
CONECT   34   33   39   41   71                                             
CONECT   35   36                                                            
CONECT   36    2   29   35   37                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   30   34   38   40                                             
CONECT   40   39                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   16   42   44                                                  
CONECT   44   13   43   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49    1   28   48   50                                             
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   21   51   53                                                  
CONECT   53   52   54   60                                                  
CONECT   54   19   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56   24   55   57                                                  
CONECT   57   56   58                                                       
CONECT   58   26   57   59                                                  
CONECT   59   58                                                            
CONECT   60   53   61                                                       
CONECT   61   60   62   68                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   67                                                  
CONECT   65   64                                                            
CONECT   66   67                                                            
CONECT   67   64   66   68                                                  
CONECT   68   61   67   69                                                  
CONECT   69   68                                                            
CONECT   70   25                                                            
CONECT   71   34                                                            
CONECT   72   22                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₈₆O₂₀

Average Mass

1031.2400 Da

Monoisotopic Mass

1030.57125 Da

IUPAC Name

2-({2-[(4,5-dihydroxy-2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

Traditional Name

2-({2-[(4,5-dihydroxy-2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC3C(O)C(O)COC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C52H86O20/c1-23-33(58)37(62)39(64)44(67-23)72-42-40(70-43-38(63)34(59)26(55)20-65-43)36(61)28(19-53)68-46(42)71-41-35(60)27(56)21-66-45(41)69-32-12-13-49(5)29(50(32,6)22-54)11-14-52(8)30(49)10-9-24-25-17-47(2,3)18-31(57)48(25,4)15-16-51(24,52)7/h9,23,25-46,53-64H,10-22H2,1-8H3

InChI Key

MKFBJAPUHISATM-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	0.12	ChemAxon
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	316.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	251.38 m³·mol⁻¹	ChemAxon
Polarizability	110.44 Å³	ChemAxon
Number of Rings	9	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

Showing NP-Card for Melilotoside D (NP0336310)

MOL for NP0336310 (Melilotoside D)

3D MOL for NP0336310 (Melilotoside D)

3D SDF for NP0336310 (Melilotoside D)

3D-SDF for NP0336310 (Melilotoside D)

PDB for NP0336310 (Melilotoside D)

3D PDB for NP0336310 (Melilotoside D)

SMILES for NP0336310 (Melilotoside D)

INCHI for NP0336310 (Melilotoside D)

Structure for NP0336310 (Melilotoside D)

3D Structure for NP0336310 (Melilotoside D)