NP-MRD: Showing NP-Card for Cipacinerasin B (NP0331271)

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Record Information

Version

2.0

Created at

2022-12-22 05:22:10 UTC

Updated at

2026-02-07 15:08:46 UTC

NP-MRD ID

NP0331271

Natural Product DOI

https://doi.org/10.57994/0169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cipacinerasin B

Description

Cipacinerasin B was first documented in 2022 (PMID: 35500784).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222206222D          

 37 41  0  0  1  0            999 V2000
    2.6145    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0215    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    2.0819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1806    2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    2.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 35  1  0  0  0  0
 30 36  1  0  0  0  0
  2 36  1  0  0  0  0
 25 37  2  0  0  0  0
M  END


  Mrv1652312222206222D          

 37 41  0  0  1  0            999 V2000
    2.6145    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0215    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    2.0819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1806    2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    2.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 35  1  0  0  0  0
 30 36  1  0  0  0  0
  2 36  1  0  0  0  0
 25 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]1(C)C[C@@]1(O)C(=O)CC[C@@]3(C)[C@@H](OC(=O)C[C@]13O2)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O9/c1-23(2)16(10-20(30)33-5)24(3)14-26(32)17(28)6-8-25(4)22(15-7-9-34-13-15)35-21(31)12-27(25,26)36-19(24)11-18(23)29/h7,9,13,16,18-19,22,29,32H,6,8,10-12,14H2,1-5H3/t16-,18+,19-,22-,24+,25-,26+,27+/m0/s1

> <INCHI_KEY>
OQBVXMCYJJENTL-XRBKYAIZSA-N

> <FORMULA>
C27H36O9

> <MOLECULAR_WEIGHT>
504.576

> <EXACT_MASS>
504.235932739

$$$$

HEADER    PROTEIN                                 22-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-22         0                                  
HETATM    1  O   UNK     0       4.880   5.207   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.469   4.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.946   3.146   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.519   0.267   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.040   3.006   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.160   3.886   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.337   4.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.508   3.246   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.821   4.051   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.462   5.548   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.926   5.669   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.026   5.204   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23   28                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   20                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   14    6   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23    4   22   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    4   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   30    2                                                       
CONECT   37   25                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₉

Average Mass

504.5760 Da

Monoisotopic Mass

504.23593 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@H](O)C(C)(C)[C@H](CC(=O)OC)[C@@]1(C)C[C@@]1(O)C(=O)CC[C@@]3(C)[C@@H](OC(=O)C[C@]13O2)C1=COC=C1

InChI Identifier

InChI=1S/C27H36O9/c1-23(2)16(10-20(30)33-5)24(3)14-26(32)17(28)6-8-25(4)22(15-7-9-34-13-15)35-21(31)12-27(25,26)36-19(24)11-18(23)29/h7,9,13,16,18-19,22,29,32H,6,8,10-12,14H2,1-5H3/t16-,18+,19-,22-,24+,25-,26+,27+/m0/s1

InChI Key

OQBVXMCYJJENTL-XRBKYAIZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	Not Available	Not Available	2022-12-22	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, 600.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-07	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Cipadessa baccifera		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

DOI: 10.1016/j.phytochem.2022.113186

Showing NP-Card for Cipacinerasin B (NP0331271)

MOL for NP0331271 (Cipacinerasin B)

3D MOL for NP0331271 (Cipacinerasin B)

3D SDF for NP0331271 (Cipacinerasin B)

3D-SDF for NP0331271 (Cipacinerasin B)

PDB for NP0331271 (Cipacinerasin B)

3D PDB for NP0331271 (Cipacinerasin B)

SMILES for NP0331271 (Cipacinerasin B)

INCHI for NP0331271 (Cipacinerasin B)

Structure for NP0331271 (Cipacinerasin B)

3D Structure for NP0331271 (Cipacinerasin B)