NP-MRD: Showing NP-Card for Malfilamentoside E (NP0350610)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-01-15 10:45:16 UTC

Updated at

2025-07-31 01:09:34 UTC

NP-MRD ID

NP0350610

Natural Product DOI

https://doi.org/10.57994/3588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malfilamentoside E

Description

Based on a literature review very few articles have been published on Malfilamentoside E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04142310532D          

 36 39  0  0  1  0            999 V2000
    2.0367   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -3.7311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4715   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.9774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1426   -2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1728   -1.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -2.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4682   -1.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 20 11  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 27 24  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 22  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 20 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END


  Mrv2104 04142310532D          

 36 39  0  0  1  0            999 V2000
    2.0367   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -0.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -3.7311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4715   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.9774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1426   -2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1728   -1.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -2.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4682   -1.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 20 11  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 27 24  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 22  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 20 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1OC(=O)C(=C1CC1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO10/c1-12(28)26-20-22(32)21(31)18(11-27)34-25(20)36-24-17(10-13-2-6-15(29)7-3-13)19(23(33)35-24)14-4-8-16(30)9-5-14/h2-9,18,20-22,24-25,27,29-32H,10-11H2,1H3,(H,26,28)/t18-,20-,21-,22-,24+,25-/m1/s1

> <INCHI_KEY>
FWKFKGYIWILYAM-XAOKKHHCSA-N

> <FORMULA>
C25H27NO10

> <MOLECULAR_WEIGHT>
501.488

> <EXACT_MASS>
501.163496073

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.98857040492375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-5-oxo-2,5-dihydrofuran-2-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_LOGP>
0.996211869000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.044988573585746

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.387657613129127

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5730036684894457

> <JCHEM_POLAR_SURFACE_AREA>
175.01

> <JCHEM_REFRACTIVITY>
123.18380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-5-oxo-2H-furan-2-yl]oxy}oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-APR-23         0                                  
HETATM    1  O   UNK     0       3.802  -0.885   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.833  -1.348   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.297  -0.872   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.442  -1.903   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.906  -1.427   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.121  -3.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.657  -3.885   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.477  -6.041   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.851  -7.448   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.129 -10.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.598 -10.261   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.972 -11.668   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.693  -9.015   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.319  -7.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.595  -5.880   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.310  -7.126   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.842  -6.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.747  -8.211   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.120  -9.617   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.468  -5.558   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.000  -5.397   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.563  -4.312   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.189  -2.905   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.031  -4.473   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.874  -3.227   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.248  -1.820   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.284  -1.659   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.153  -0.574   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.556  -3.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
CONECT   11    3   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   11   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   20    2                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇NO₁₀

Average Mass

501.4880 Da

Monoisotopic Mass

501.16350 Da

IUPAC Name

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-5-oxo-2,5-dihydrofuran-2-yl]oxy}oxan-3-yl]acetamide

Traditional Name

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-5-oxo-2H-furan-2-yl]oxy}oxan-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1OC(=O)C(=C1CC1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C25H27NO10/c1-12(28)26-20-22(32)21(31)18(11-27)34-25(20)36-24-17(10-13-2-6-15(29)7-3-13)19(23(33)35-24)14-4-8-16(30)9-5-14/h2-9,18,20-22,24-25,27,29-32H,10-11H2,1H3,(H,26,28)/t18-,20-,21-,22-,24+,25-/m1/s1

InChI Key

FWKFKGYIWILYAM-XAOKKHHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2025-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.132200715 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.132200715, CD₃OD, simulated)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2025-01-15	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Moorena sp.		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	ChemAxon
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.01 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.18 m³·mol⁻¹	ChemAxon
Polarizability	48.99 Å³	ChemAxon
Number of Rings	4	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 Malfilamentoside E (NP0350610)

MOL for NP0350610 (Malfilamentoside E)

3D MOL for NP0350610 (Malfilamentoside E)

3D SDF for NP0350610 (Malfilamentoside E)

3D-SDF for NP0350610 (Malfilamentoside E)

PDB for NP0350610 (Malfilamentoside E)

3D PDB for NP0350610 (Malfilamentoside E)

SMILES for NP0350610 (Malfilamentoside E)

INCHI for NP0350610 (Malfilamentoside E)

Structure for NP0350610 (Malfilamentoside E)

3D Structure for NP0350610 (Malfilamentoside E)