NP-MRD: Showing NP-Card for Medinoside E (NP0335915)

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Record Information

Version

2.0

Created at

2024-09-11 03:50:42 UTC

Updated at

2024-09-11 03:50:42 UTC

NP-MRD ID

NP0335915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Medinoside E

Description

Medinoside E was first documented in 2022 (PMID: 36116899). Based on a literature review very few articles have been published on Medinoside E (PMID: 37648978).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306222D          

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M  END


  Mrv2104 05262306222D          

 77 85  0  0  0  0            999 V2000
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 61  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 74  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 39 40  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 75  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 67  1  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  0  0  0  0
 48 49  2  0  0  0  0
 48 57  1  0  0  0  0
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 51 52  1  0  0  0  0
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 71 72  1  0  0  0  0
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 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C54H88O23/c1-22-31(59)34(62)39(67)45(70-22)75-41-35(63)32(60)25(19-55)71-46(41)76-42-36(64)33(61)26(20-56)72-47(42)77-43-38(66)37(65)40(44(68)69)74-48(43)73-30-12-13-51(5)27(52(30,6)21-57)11-14-54(8)28(51)10-9-23-24-17-49(2,3)18-29(58)50(24,4)15-16-53(23,54)7/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)

> <INCHI_KEY>
MKVWMTXPXIMJMK-UHFFFAOYNA-N

> <FORMULA>
C54H88O23

> <MOLECULAR_WEIGHT>
1105.275

> <EXACT_MASS>
1104.571639094

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
115.33794259493091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-{[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}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.8245994673333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.039838017099287

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317895772478067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029896046

> <JCHEM_POLAR_SURFACE_AREA>
374.13000000000005

> <JCHEM_REFRACTIVITY>
263.17440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-{[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}oxane-2-carboxylic acid

> <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      10.004   7.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.004   6.340   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.336   5.570   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.334   0.950   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.002   1.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.668   0.950   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.668  -0.590   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.002  -1.360   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.334  -0.590   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.669  -1.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.001  -0.590   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -11.336  -1.360   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -7.334   4.030   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.002   3.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.668   4.030   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.333   3.260   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.333   1.720   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.001   0.950   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.666   1.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.666   3.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.669   4.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.001   3.260   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.001   4.800   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.002   6.340   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.668   5.570   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.333   6.340   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.666  -3.670   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.666  -5.210   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.001  -5.980   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.335  -5.210   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.666  -9.831   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.666  -8.291   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.666  -7.520   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.666  -5.980   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.001  -5.210   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.333  -5.980   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.333  -7.520   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.001  -8.291   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.001  -7.520   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.335  -8.291   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.668  -9.831   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.668  -8.291   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.002  -7.520   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.334  -8.291   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.334  -9.831   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.337   7.880   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.337   6.340   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.002   5.570   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.668   6.340   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.335   5.570   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.335   4.030   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.668   3.260   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.004   4.800   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.669   5.570   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.669   4.030   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.337   3.260   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.002   4.030   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.387   2.875   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.668   1.720   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.335   0.950   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.001   1.720   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.669   0.950   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.657  -0.231   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.322  -0.231   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.204  -1.676   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.660   9.831   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.669   8.650   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.681   9.831   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -10.001  -3.670   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -8.669  -2.900   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.334  -3.670   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.002  -2.900   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.668  -3.670   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -4.668  -5.210   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -6.002  -5.980   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -7.334  -5.210   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       5.481   2.392   0.000  0.00  0.00           C+0
CONECT    1    2   67                                                       
CONECT    2    1    3   54                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   14                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   72                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   70                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    5   13   15                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17    6   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   62                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   51   61                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   15   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29   34                                                  
CONECT   29   28   30   39                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   28   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   74                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37                                                            
CONECT   39   29   32   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   37   41   43                                                  
CONECT   43   42   44   75                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   47   67                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   22   50   52                                                  
CONECT   52   51   57   59   77                                             
CONECT   53   54                                                            
CONECT   54    2   47   53   55                                             
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   48   52   56   58                                             
CONECT   58   57                                                            
CONECT   59   52   60                                                       
CONECT   60   59   61                                                       
CONECT   61   22   60   62                                                  
CONECT   62   19   61   63   64                                             
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64                                                            
CONECT   66   67                                                            
CONECT   67    1   46   66   68                                             
CONECT   68   67                                                            
CONECT   69   70                                                            
CONECT   70   10   69   71                                                  
CONECT   71   70   72   76                                                  
CONECT   72    8   71   73                                                  
CONECT   73   72   74                                                       
CONECT   74   36   73   75                                                  
CONECT   75   43   74                                                       
CONECT   76   71                                                            
CONECT   77   52                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₈O₂₃

Average Mass

1105.2750 Da

Monoisotopic Mass

1104.57164 Da

IUPAC Name

5-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-{[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}oxane-2-carboxylic acid

Traditional Name

5-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-{[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}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1/C54H88O23/c1-22-31(59)34(62)39(67)45(70-22)75-41-35(63)32(60)25(19-55)71-46(41)76-42-36(64)33(61)26(20-56)72-47(42)77-43-38(66)37(65)40(44(68)69)74-48(43)73-30-12-13-51(5)27(52(30,6)21-57)11-14-54(8)28(51)10-9-23-24-17-49(2,3)18-29(58)50(24,4)15-16-53(23,54)7/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)

InChI Key

MKVWMTXPXIMJMK-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	-0.82	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	374.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	263.17 m³·mol⁻¹	ChemAxon
Polarizability	115.34 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

Wang S, Bi Y, Quan W, Christie P: Growth and metabolism of dark septate endophytes and their stimulatory effects on plant growth. Fungal Biol. 2022 Oct;126(10):674-686. doi: 10.1016/j.funbio.2022.08.006. Epub 2022 Aug 18. [PubMed:36116899 ]
Yang J, Shang P, Zhang B, Wang J, Du Z, Wang S, Xing J, Zhang H: Genomic and metabonomic methods reveal the probiotic functions of swine-derived Ligilactobacillus salivarius. BMC Microbiol. 2023 Aug 30;23(1):242. doi: 10.1186/s12866-023-02993-9. [PubMed:37648978 ]

Showing NP-Card for Medinoside E (NP0335915)

MOL for NP0335915 (Medinoside E)

3D MOL for NP0335915 (Medinoside E)

3D SDF for NP0335915 (Medinoside E)

3D-SDF for NP0335915 (Medinoside E)

PDB for NP0335915 (Medinoside E)

3D PDB for NP0335915 (Medinoside E)

SMILES for NP0335915 (Medinoside E)

INCHI for NP0335915 (Medinoside E)

Structure for NP0335915 (Medinoside E)

3D Structure for NP0335915 (Medinoside E)