NP-MRD: Showing NP-Card for wajeepeptin (NP0332885)

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Record Information

Version

2.0

Created at

2024-05-01 21:00:21 UTC

Updated at

2025-12-20 08:41:06 UTC

NP-MRD ID

NP0332885

Natural Product DOI

https://doi.org/10.57994/2164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

wajeepeptin

Description

wajeepeptin was first documented in 2024 (PMID: 39021085). Based on a literature review very few articles have been published on wajeepeptin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01132323372D          

 64 64  0  0  1  0            999 V2000
    4.0566   -4.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -3.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -4.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -4.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8888   -4.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -4.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -5.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -3.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -1.9201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6969   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -1.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.0847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5602    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4787    1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
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  5  7  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  2  0  0  0  0
  9 24  2  0  0  0  0
  3 25  2  0  0  0  0
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 47 61  2  0  0  0  0
 41 62  2  0  0  0  0
 34 63  2  0  0  0  0
 30 64  2  0  0  0  0
M  END


  Mrv2104 01132323372D          

 64 64  0  0  1  0            999 V2000
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 10  9  1  0  0  0  0
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 30 64  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@@H](OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H79N7O11/c1-20-26(11)35-39(55)46-28(13)40(56)50(17)33(23(5)6)42(58)49(16)29(14)37(53)48-32(22(3)4)41(57)51(18)34(24(7)8)45(61)62-30(15)38(54)47-31(21-2)27(12)44(60)63-36(25(9)10)43(59)52(35)19/h22-36H,20-21H2,1-19H3,(H,46,55)(H,47,54)(H,48,53)/t26-,27-,28-,29-,30-,31?,32-,33?,34-,35-,36-/m0/s1

> <INCHI_KEY>
YWRYRPJJMPAWFG-XHCGJDSBSA-N

> <FORMULA>
C45H79N7O11

> <MOLECULAR_WEIGHT>
894.165

> <EXACT_MASS>
893.583756392

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
96.63233425235092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-5-[(2S)-butan-2-yl]-26-ethyl-4,8,10,13,14,19,23,27-octamethyl-2,11,17,20-tetrakis(propan-2-yl)-1,22-dioxa-4,7,10,13,16,19,25-heptaazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone

> <JCHEM_LOGP>
3.5567314583333363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.775860544826948

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.228888720404617

> <JCHEM_PKA_STRONGEST_BASIC>
-2.764511677079225

> <JCHEM_POLAR_SURFACE_AREA>
221.13999999999996

> <JCHEM_REFRACTIVITY>
234.66560000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-5-[(2S)-butan-2-yl]-26-ethyl-2,11,17,20-tetraisopropyl-4,8,10,13,14,19,23,27-octamethyl-1,22-dioxa-4,7,10,13,16,19,25-heptaazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JAN-23         0                                  
HETATM    1  C   UNK     0       7.572  -8.319   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.107  -6.851   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.068  -7.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.564  -7.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.526  -8.794   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.022  -8.464   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.991 -10.262   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.099  -6.189   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.137  -5.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.672  -3.584   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.168  -3.253   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.710  -2.447   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.214  -2.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.245  -0.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.283   0.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.779   0.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.314   1.957   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.741  -0.648   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.818   1.626   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.795   2.778   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.856   2.763   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.360   2.432   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.833  -1.596   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.641  -5.383   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.534  -9.456   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.611  -7.182   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.076  -8.650   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.580  -8.980   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.038  -9.787   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.649  -6.045   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.184  -4.577   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.222  -3.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.726  -3.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.757  -1.971   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      10.795  -0.834   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      10.330   0.634   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.834   0.303   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.299  -1.165   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.368   1.771   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.872   1.440   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.903   3.239   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.941   4.376   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.476   5.844   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.514   6.981   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.049   8.449   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.018   6.650   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.972   6.175   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       9.506   7.643   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      10.545   8.780   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002   7.973   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.537   9.441   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.575  10.578   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.032   9.772   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.994   8.635   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0       9.041   9.110   0.000  0.00  0.00           H+0
HETATM   56  C   UNK     0       6.964   6.836   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       7.429   5.368   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       6.391   4.231   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.887   4.562   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.460   7.167   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.933   5.037   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.399   3.569   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.253  -1.641   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      11.153  -6.375   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   23                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   58                                                  
CONECT   22   21                                                            
CONECT   23   14                                                            
CONECT   24    9                                                            
CONECT   25    3                                                            
CONECT   26    2   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   64                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   63                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   62                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48   61                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55   56                                             
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   50   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   21   59                                                  
CONECT   59   58                                                            
CONECT   60   56                                                            
CONECT   61   47                                                            
CONECT   62   41                                                            
CONECT   63   34                                                            
CONECT   64   30                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₉N₇O₁₁

Average Mass

894.1650 Da

Monoisotopic Mass

893.58376 Da

IUPAC Name

(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-5-[(2S)-butan-2-yl]-26-ethyl-4,8,10,13,14,19,23,27-octamethyl-2,11,17,20-tetrakis(propan-2-yl)-1,22-dioxa-4,7,10,13,16,19,25-heptaazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone

Traditional Name

(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-5-[(2S)-butan-2-yl]-26-ethyl-2,11,17,20-tetraisopropyl-4,8,10,13,14,19,23,27-octamethyl-1,22-dioxa-4,7,10,13,16,19,25-heptaazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone

CAS Registry Number

Not Available

SMILES

[H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@@H](OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C45H79N7O11/c1-20-26(11)35-39(55)46-28(13)40(56)50(17)33(23(5)6)42(58)49(16)29(14)37(53)48-32(22(3)4)41(57)51(18)34(24(7)8)45(61)62-30(15)38(54)47-31(21-2)27(12)44(60)63-36(25(9)10)43(59)52(35)19/h22-36H,20-21H2,1-19H3,(H,46,55)(H,47,54)(H,48,53)/t26-,27-,28-,29-,30-,31?,32-,33?,34-,35-,36-/m0/s1

InChI Key

YWRYRPJJMPAWFG-XHCGJDSBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 396 MHz, CD3OD, experimental)	[email protected]	Department of Chemistry, Faculty of Science and Technology, Keio University	Naoaki Kurisawa	2024-05-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD3OD, experimental)	[email protected]	Department of Chemistry, Faculty of Science and Technology, Keio University	Naoaki Kurisawa	2024-05-01	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 396 MHz, CD3OD, experimental)	[email protected]	Department of Chemistry, Faculty of Science and Technology, Keio University	Naoaki Kurisawa	2024-05-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 396 MHz, CD3OD, experimental)	[email protected]	Department of Chemistry, Faculty of Science and Technology, Keio University	Naoaki Kurisawa	2024-05-01	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 396 MHz, CD3OD, experimental)	[email protected]	Department of Chemistry, Faculty of Science and Technology, Keio University	Naoaki Kurisawa	2024-05-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 396 MHz, CD3OD, experimental)	[email protected]	Department of Chemistry, Faculty of Science and Technology, Keio University	Naoaki Kurisawa	2024-05-01	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

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	3.56	ChemAxon
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	221.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	234.67 m³·mol⁻¹	ChemAxon
Polarizability	96.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Kurisawa N, Jeelani G, Nozaki T, Agusta AL, Suenaga K, Iwasaki A: Wajeepeptin, a Cytotoxic and Antitrypanosomal Cyclic Depsipeptide from a Marine Moorena sp. Cyanobacterium. J Nat Prod. 2024 Jul 26;87(7):1838-1843. doi: 10.1021/acs.jnatprod.4c00499. Epub 2024 Jul 17. [PubMed:39021085 ]
DOI: 10.1021/acs.jnatprod.4c00499
PMID: 39021085

Showing NP-Card for wajeepeptin (NP0332885)

MOL for NP0332885 (wajeepeptin)

3D MOL for NP0332885 (wajeepeptin)

3D SDF for NP0332885 (wajeepeptin)

3D-SDF for NP0332885 (wajeepeptin)

PDB for NP0332885 (wajeepeptin)

3D PDB for NP0332885 (wajeepeptin)

SMILES for NP0332885 (wajeepeptin)

INCHI for NP0332885 (wajeepeptin)

Structure for NP0332885 (wajeepeptin)

3D Structure for NP0332885 (wajeepeptin)