Np mrd loader

Showing NP-Card for Notoscarin A (NP0353542)

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Record Information
Version2.0
Created at2026-02-23 18:48:46 UTC
Updated at2026-02-23 20:01:13 UTC
NP-MRD IDNP0353542
Natural Product DOIhttps://doi.org/10.57994/8079
Secondary Accession NumbersNone
Natural Product Identification
Common NameNotoscarin A
Description Notoscarin A was first documented in 2021 (PMID: 34662124).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353542 (Notoscarin A)


  Mrv2104 03242316012D          

 25 28  0  0  1  0            999 V2000
    1.5019   -0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.2639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2028    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    0.8281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1899    1.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092    1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5745    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    1.5861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0449    2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    1.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8771    0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    2.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9254    2.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3198   -0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    1.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5470    1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    2.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11  4  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
  2 22  1  0  0  0  0
 22 13  1  0  0  0  0
 22 23  1  1  0  0  0
  7 24  1  6  0  0  0
 24 25  2  0  0  0  0
M  END
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3D MOL for NP0353542 (Notoscarin A)

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3D SDF for NP0353542 (Notoscarin A)

  Mrv2104 03242316012D          

 25 28  0  0  1  0            999 V2000
    1.5019   -0.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.2639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2028    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    0.8281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1899    1.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092    1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5745    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    1.5861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0449    2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    1.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8771    0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    2.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9254    2.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3198   -0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    1.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5470    1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    2.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11  4  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
  2 22  1  0  0  0  0
 22 13  1  0  0  0  0
 22 23  1  1  0  0  0
  7 24  1  6  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0353542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3([H])C[C@](C)(CC[C@]3(C)[C@@]3([H])C[C@H](O)C=C([C@@H]1O)[C@@]23C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-5-18(2)6-7-19(3)12(11-18)8-14-17(22)15-9-13(21)10-16(19)20(14,15)4/h5,9,12-14,16-17,21-22H,1,6-8,10-11H2,2-4H3/t12-,13+,14+,16+,17+,18-,19-,20+/m0/s1

> <INCHI_KEY>
RGXAUBKBQYZZFG-XSUQBFJVSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

$$$$

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3D-SDF for NP0353542 (Notoscarin A)
Download
PDB for NP0353542 (Notoscarin A)
HEADER    PROTEIN                                 24-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAR-23         0                                  
HETATM    1  H   UNK     0       2.804  -1.031   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.583   0.493   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.112   0.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.033   1.546   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       5.955   2.780   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       6.563   1.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.484   2.599   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.539   1.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.876   4.014   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.347   4.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.425   2.961   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.817   4.376   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.896   3.142   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       3.504   1.727   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       0.921   4.358   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.493   3.750   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.727   4.672   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.674   2.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.560   1.300   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.168  -0.115   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.597  -1.546   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.975   1.908   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.021   3.117   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.772   3.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.684   4.981   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20   22                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   11                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   24                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   22                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19    2   21                                                  
CONECT   21   20                                                            
CONECT   22   19    2   13   23                                             
CONECT   23   22                                                            
CONECT   24    7   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

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3D PDB for NP0353542 (Notoscarin A)
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SMILES for NP0353542 (Notoscarin A)
[H][C@@]12C[C@@]3([H])C[C@](C)(CC[C@]3(C)[C@@]3([H])C[C@H](O)C=C([C@@H]1O)[C@@]23C)C=C
Download
INCHI for NP0353542 (Notoscarin A)
InChI=1S/C20H30O2/c1-5-18(2)6-7-19(3)12(11-18)8-14-17(22)15-9-13(21)10-16(19)20(14,15)4/h5,9,12-14,16-17,21-22H,1,6-8,10-11H2,2-4H3/t12-,13+,14+,16+,17+,18-,19-,20+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H30O2
Average Mass302.4580 Da
Monoisotopic Mass302.22458 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@]3([H])C[C@](C)(CC[C@]3(C)[C@@]3([H])C[C@H](O)C=C([C@@H]1O)[C@@]23C)C=C
InChI Identifier
InChI=1S/C20H30O2/c1-5-18(2)6-7-19(3)12(11-18)8-14-17(22)15-9-13(21)10-16(19)20(14,15)4/h5,9,12-14,16-17,21-22H,1,6-8,10-11H2,2-4H3/t12-,13+,14+,16+,17+,18-,19-,20+/m0/s1
InChI KeyRGXAUBKBQYZZFG-XSUQBFJVSA-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, 600.0, Chloroform-d, simulated)[email protected]Not AvailableNot Available2026-02-23View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)[email protected]Not AvailableNot Available2026-02-23View Spectrum
Species
Species of Origin
Species NameSourceReference
Notoscyphus lutescens
      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.1c00729
  2. PMID: 34662124