NP-MRD: Showing NP-Card for Campestridin E (NP0351467)

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Record Information

Version

2.0

Created at

2025-08-19 09:13:54 UTC

Updated at

2025-08-21 00:04:48 UTC

NP-MRD ID

NP0351467

Natural Product DOI

https://doi.org/10.57994/4512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Campestridin E

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02232302242D          

 64 68  0  0  1  0            999 V2000
   12.2948   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790   -1.8120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9647   -1.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2661   -0.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489   -1.2899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6345   -0.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776   -2.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618   -2.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
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M  END


  Mrv2104 02232302242D          

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M  END
> <DATABASE_ID>
NP0351467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O21/c1-7-15-24-16-13-11-9-8-10-12-14-17-26(46)60-38-37(64-40-33(53)30(50)27(47)21(4)55-40)34(61-39(54)19(2)20(3)45)23(6)57-43(38)63-36-32(52)29(49)25(18-44)59-42(36)62-35-31(51)28(48)22(5)56-41(35)58-24/h19-25,27-38,40-45,47-53H,7-18H2,1-6H3/t19-,20-,21+,22-,23+,24?,25-,27+,28+,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,40+,41+,42+,43+/m1/s1

> <INCHI_KEY>
DWZBEKBADKLHFI-LYJFLPMOSA-N

> <FORMULA>
C43H74O21

> <MOLECULAR_WEIGHT>
927.044

> <EXACT_MASS>
926.472259403

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
95.4112385015192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,6S,7S,8R,10S,12S,13S,14R,15R,29R,31R,32R,33S)-6,7,32,33-tetrahydroxy-5-(hydroxymethyl)-12,31-dimethyl-17-oxo-27-propyl-14-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.0^{3,8}.0^{10,15}]tritriacontan-13-yl (2R,3R)-3-hydroxy-2-methylbutanoate

> <JCHEM_LOGP>
1.523036766333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.519901882629263

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.012577466465117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083802044763

> <JCHEM_POLAR_SURFACE_AREA>
308.51

> <JCHEM_REFRACTIVITY>
215.62740000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6S,7S,8R,10S,12S,13S,14R,15R,29R,31R,32R,33S)-6,7,32,33-tetrahydroxy-5-(hydroxymethyl)-12,31-dimethyl-17-oxo-27-propyl-14-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.0^{3,8}.0^{10,15}]tritriacontan-13-yl (2R,3R)-3-hydroxy-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-23         0                                  
HETATM    1  C   UNK     0      22.950  -3.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.428  -3.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.467  -2.178   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      21.030  -0.745   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      18.945  -2.408   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.984  -1.204   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.865  -4.816   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      19.342  -5.045   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.905  -6.479   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      20.020  -8.015   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.556  -8.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.224  -9.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.759  -9.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.677  -9.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.907 -10.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.778 -11.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.391 -12.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.868 -12.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.345 -12.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.958 -11.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.829 -10.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.059  -9.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.716  -8.015   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.180  -8.130   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.382  -3.841   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.110  -2.974   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.638  -2.520   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.408  -1.186   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.638   0.147   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.408   1.481   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.638   2.815   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.098   0.147   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.328   1.481   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.328  -1.186   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.788  -1.186   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.098  -2.520   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.626  -2.974   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.354  -3.841   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.791  -2.408   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.269  -2.178   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.706  -0.745   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.308  -3.382   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.786  -3.153   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.223  -1.719   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.700  -1.490   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.740  -2.694   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.138  -0.056   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.615   0.173   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.098   1.148   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.183  -0.515   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.394  -5.045   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.831  -6.479   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.871  -4.816   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.911  -6.020   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.388  -5.790   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.428  -6.994   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.990  -8.428   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.905  -6.765   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.945  -7.969   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.342  -5.331   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.820  -5.102   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.303  -4.127   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.005  -3.298   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.825  -4.357   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   52                                                  
CONECT   24   23                                                            
CONECT   25    8    5   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   27   34   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   53                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44                                                            
CONECT   51   38   52   53                                                  
CONECT   52   51   23                                                       
CONECT   53   51   42   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   64                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   55                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₄O₂₁

Average Mass

927.0440 Da

Monoisotopic Mass

926.47226 Da

IUPAC Name

(1R,3S,5R,6S,7S,8R,10S,12S,13S,14R,15R,29R,31R,32R,33S)-6,7,32,33-tetrahydroxy-5-(hydroxymethyl)-12,31-dimethyl-17-oxo-27-propyl-14-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.0^{3,8}.0^{10,15}]tritriacontan-13-yl (2R,3R)-3-hydroxy-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1

InChI Identifier

InChI=1S/C43H74O21/c1-7-15-24-16-13-11-9-8-10-12-14-17-26(46)60-38-37(64-40-33(53)30(50)27(47)21(4)55-40)34(61-39(54)19(2)20(3)45)23(6)57-43(38)63-36-32(52)29(49)25(18-44)59-42(36)62-35-31(51)28(48)22(5)56-41(35)58-24/h19-25,27-38,40-45,47-53H,7-18H2,1-6H3/t19-,20-,21+,22-,23+,24?,25-,27+,28+,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,40+,41+,42+,43+/m1/s1

InChI Key

DWZBEKBADKLHFI-LYJFLPMOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C5D5N, experimental)	han00768@hanmail.net	Chungbuk National University	Jaesang Han	2025-08-19	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C5D5N, experimental)	han00768@hanmail.net	Chungbuk National University	Jaesang Han	2025-08-19	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C5D5N, experimental)	han00768@hanmail.net	Chungbuk National University	Jaesang Han	2025-08-19	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C5D5N, experimental)	han00768@hanmail.net	Chungbuk National University	Jaesang Han	2025-08-19	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C5D5N, experimental)	han00768@hanmail.net	Chungbuk National University	Jaesang Han	2025-08-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, C5D5N, experimental)	han00768@hanmail.net	Chungbuk National University	Jaesang Han	2025-08-19	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cuscuta campestris		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	1.52	ChemAxon
pKa (Strongest Acidic)	12.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	308.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	215.63 m³·mol⁻¹	ChemAxon
Polarizability	95.41 Å³	ChemAxon
Number of Rings	5	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 Campestridin E (NP0351467)

MOL for NP0351467 (Campestridin E)

3D MOL for NP0351467 (Campestridin E)

3D SDF for NP0351467 (Campestridin E)

3D-SDF for NP0351467 (Campestridin E)

PDB for NP0351467 (Campestridin E)

3D PDB for NP0351467 (Campestridin E)

SMILES for NP0351467 (Campestridin E)

INCHI for NP0351467 (Campestridin E)

Structure for NP0351467 (Campestridin E)

3D Structure for NP0351467 (Campestridin E)