NP-MRD: Showing NP-Card for Centiplide A (NP0353656)

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Record Information

Version

2.0

Created at

2026-02-24 11:46:19 UTC

Updated at

2026-02-24 12:14:25 UTC

NP-MRD ID

NP0353656

Natural Product DOI

https://doi.org/10.57994/8195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Centiplide A

Description

Centiplide A was first documented in 2021 (PMID: 33533247).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03252308582D          

 33 35  0  0  1  0            999 V2000
   -1.5677    1.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    1.4482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9921    2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    2.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9190    3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    2.9641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0066    2.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    3.6786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5258    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    2.6865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3265    2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    3.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    2.3510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5110    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    1.1354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0467    1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -0.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    0.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    4.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    5.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    5.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    5.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    5.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 10  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 27  1  0  0  0  0
  8 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END


  Mrv2104 03252308582D          

 33 35  0  0  1  0            999 V2000
   -1.5677    1.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    1.4482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9921    2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    2.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9190    3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    2.9641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0066    2.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    3.6786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5258    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    2.6865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3265    2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    3.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    2.3510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5110    1.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    1.1354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0467    1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -0.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    0.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    4.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    5.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    5.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    5.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    5.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 10  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 27  1  0  0  0  0
  8 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@H](C)[C@]3([H])[C@H](C[C@@H](OC(=O)CC(C)C)[C@@]3(C)C[C@]1([H])C(=C)C(=O)O2)OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O6/c1-12(2)8-20(25)30-19-10-18(29-22(26)13(3)4)21-14(5)9-17-16(11-24(19,21)7)15(6)23(27)28-17/h12-14,16-19,21H,6,8-11H2,1-5,7H3/t14-,16-,17+,18+,19-,21-,24-/m1/s1

> <INCHI_KEY>
WEMUPIAJTMQYHD-KANBNDILSA-N

> <FORMULA>
C24H36O6

> <MOLECULAR_WEIGHT>
420.546

> <EXACT_MASS>
420.251188879

$$$$

HEADER    PROTEIN                                 25-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-23         0                                  
HETATM    1  H   UNK     0      -2.926   3.024   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -1.420   2.703   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.852   4.182   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.965   5.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.715   6.786   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.572   5.533   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -0.012   4.108   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       1.342   6.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.848   6.546   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.009   5.015   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.343   4.245   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.676   5.015   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.676   6.555   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.010   4.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.344   5.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.677   4.245   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.344   6.555   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.602   4.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.820   3.446   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.350   2.869   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.005   2.119   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -0.087   3.657   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      -0.110   0.584   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.065  -0.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.606   0.219   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.190  -1.206   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.416   1.529   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.715   8.273   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.621   9.519   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.152   9.358   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.994  10.926   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.537  11.087   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.899  12.172   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21   27                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10    6   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    2   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    2                                                       
CONECT   28    8   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₆O₆

Average Mass

420.5460 Da

Monoisotopic Mass

420.25119 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@H](C)[C@]3([H])[C@H](C[C@@H](OC(=O)CC(C)C)[C@@]3(C)C[C@]1([H])C(=C)C(=O)O2)OC(=O)C(C)C

InChI Identifier

InChI=1S/C24H36O6/c1-12(2)8-20(25)30-19-10-18(29-22(26)13(3)4)21-14(5)9-17-16(11-24(19,21)7)15(6)23(27)28-17/h12-14,16-19,21H,6,8-11H2,1-5,7H3/t14-,16-,17+,18+,19-,21-,24-/m1/s1

InChI Key

WEMUPIAJTMQYHD-KANBNDILSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-24	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Centipeda minima		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

External Links

Not Available

References

General References

Showing NP-Card for Centiplide A (NP0353656)

MOL for NP0353656 (Centiplide A)

3D MOL for NP0353656 (Centiplide A)

3D SDF for NP0353656 (Centiplide A)

3D-SDF for NP0353656 (Centiplide A)

PDB for NP0353656 (Centiplide A)

3D PDB for NP0353656 (Centiplide A)

SMILES for NP0353656 (Centiplide A)

INCHI for NP0353656 (Centiplide A)

Structure for NP0353656 (Centiplide A)

3D Structure for NP0353656 (Centiplide A)