Np mrd loader

Showing NP-Card for Choerosponol B (NP0352535)

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Record Information
Version2.0
Created at2026-02-13 00:57:08 UTC
Updated at2026-02-13 04:02:13 UTC
NP-MRD IDNP0352535
Natural Product DOIhttps://doi.org/10.57994/6604
Secondary Accession NumbersNone
Natural Product Identification
Common NameChoerosponol B
Description Choerosponol B was first documented in 2020 (PMID: 32105068).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0352535 (Choerosponol B)


  Mrv2104 03132322102D          

 28 28  0  0  1  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
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3D MOL for NP0352535 (Choerosponol B)

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3D SDF for NP0352535 (Choerosponol B)

  Mrv2104 03132322102D          

 28 28  0  0  1  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C/CCCCCCCCCCC[C@@H](O)CC1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)20-22-21-24(27)18-19-25(22)28/h5-6,18-19,21,23,26-28H,2-4,7-17,20H2,1H3/b6-5-/t23-/m1/s1

> <INCHI_KEY>
QDUFQAAYQKQVHX-IYZQMXKPSA-N

> <FORMULA>
C25H42O3

> <MOLECULAR_WEIGHT>
390.608

> <EXACT_MASS>
390.313395212

$$$$

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3D-SDF for NP0352535 (Choerosponol B)
Download
PDB for NP0352535 (Choerosponol B)
HEADER    PROTEIN                                 13-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAR-23         0                                  
HETATM    1  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.006 -18.480   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      30.675 -16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

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3D PDB for NP0352535 (Choerosponol B)
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SMILES for NP0352535 (Choerosponol B)
CCCC\C=C/CCCCCCCCCCC[C@@H](O)CC1=CC(O)=CC=C1O
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INCHI for NP0352535 (Choerosponol B)
InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)20-22-21-24(27)18-19-25(22)28/h5-6,18-19,21,23,26-28H,2-4,7-17,20H2,1H3/b6-5-/t23-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H42O3
Average Mass390.6080 Da
Monoisotopic Mass390.31340 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCC\C=C/CCCCCCCCCCC[C@@H](O)CC1=CC(O)=CC=C1O
InChI Identifier
InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)20-22-21-24(27)18-19-25(22)28/h5-6,18-19,21,23,26-28H,2-4,7-17,20H2,1H3/b6-5-/t23-/m1/s1
InChI KeyQDUFQAAYQKQVHX-IYZQMXKPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.0, Pyridine-d5, simulated)[email protected]Not AvailableNot Available2026-02-13View Spectrum
1D NMR13C NMR Spectrum (1D, 125.0, Pyridine-d5, simulated)[email protected]Not AvailableNot Available2026-02-13View Spectrum
Species
Species of Origin
Species NameSourceReference
Choerospondias axillaris
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.9b00896
  2. PMID: 32105068