NP-MRD: Showing NP-Card for Caloside A (NP0352651)

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Record Information

Version

2.0

Created at

2026-02-14 18:10:43 UTC

Updated at

2026-02-14 20:01:44 UTC

NP-MRD ID

NP0352651

Natural Product DOI

https://doi.org/10.57994/6937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Caloside A

Description

Caloside A was first documented in 2020 (PMID: 31967821).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03152315232D          

 46 52  0  0  1  0            999 V2000
    3.5185   -0.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398   -0.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7611   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -0.1492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8606    0.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    0.3936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9205   -0.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4819    0.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4080   -0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1201    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216    3.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8407    2.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2992    0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5551   -0.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    0.1458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8470   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9571   -0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.4064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3591   -0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    1.4792    0.0000 O   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
  3  4  1  0  0  0  0
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  5 16  1  0  0  0  0
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 18 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24  2  1  0  0  0  0
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 26 27  1  6  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 36 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 30 42  1  0  0  0  0
 43 42  1  1  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 24 45  1  1  0  0  0
 45 46  2  0  0  0  0
M  END


  Mrv2104 03152315232D          

 46 52  0  0  1  0            999 V2000
    3.5185   -0.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398   -0.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7611   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -0.1492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8606    0.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    0.3936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9205   -0.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413    0.9269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8845    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604    1.0255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8073    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    0.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4080   -0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622    1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216    3.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8407    2.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6779    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.4031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2759    0.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    0.6792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6546    1.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.1303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5551   -0.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8470   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    1.2220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6346    2.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2864    2.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    3.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.4064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3591   -0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    1.4792    0.0000 O   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
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  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 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  1  0  0  0
 13 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24  2  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
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 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
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 33 32  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 36 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 30 42  1  0  0  0  0
 43 42  1  1  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 24 45  1  1  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0352651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@]1(C[C@H]1O[C@]3(O)[C@]([H])(O[C@@H](C)C[C@@]3(O)CC(O)=O)O[C@@H]1C2)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O11/c1-16-11-29(36,13-24(33)34)31(38)26(40-16)41-22-10-18-3-4-21-20(28(18,15-32)12-23(22)42-31)5-7-27(2)19(6-8-30(21,27)37)17-9-25(35)39-14-17/h9,15-16,18-23,26,36-38H,3-8,10-14H2,1-2H3,(H,33,34)/t16-,18-,19+,20-,21+,22+,23+,26+,27+,28+,29+,30-,31+/m0/s1

> <INCHI_KEY>
GKDVSIXIYJAZEN-HWIBFZOPSA-N

> <FORMULA>
C31H42O11

> <MOLECULAR_WEIGHT>
590.666

> <EXACT_MASS>
590.272712172

$$$$

HEADER    PROTEIN                                 15-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAR-23         0                                  
HETATM    1  H   UNK     0       6.568  -0.261   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       7.728  -1.274   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.887  -2.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.345  -1.789   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.642  -0.278   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      10.940   1.232   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       9.483   0.735   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       9.185  -0.776   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       9.780   2.246   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.237   2.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.397   1.730   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.851   3.202   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.926   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.574   0.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.445  -0.531   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.100   0.219   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.962  -1.315   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.676   3.259   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.029   4.657   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.158   5.704   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.974   7.233   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.503   4.954   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.205   3.443   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.025   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.865   1.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.408   0.752   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.248   1.766   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.791   1.268   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.089   2.779   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.493  -0.243   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       2.196  -1.754   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0       1.036  -0.741   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.124   0.272   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.581  -0.226   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.174   1.783   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.631   2.281   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.185   3.755   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.603   3.475   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.055   4.914   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.535   5.159   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.027   6.109   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.653  -1.256   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.111  -0.759   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.270  -1.772   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.323   1.748   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.163   2.761   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24   44                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   16                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   24                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    5   11   17                                             
CONECT   17   16                                                            
CONECT   18   13   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   18                                                       
CONECT   24    7    2   25   45                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   36                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   42                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   28   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   30   43                                                       
CONECT   43   42   26   44                                                  
CONECT   44   43    2                                                       
CONECT   45   24   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₁₁

Average Mass

590.6660 Da

Monoisotopic Mass

590.27271 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@]1(C[C@H]1O[C@]3(O)[C@]([H])(O[C@@H](C)C[C@@]3(O)CC(O)=O)O[C@@H]1C2)C=O

InChI Identifier

InChI=1S/C31H42O11/c1-16-11-29(36,13-24(33)34)31(38)26(40-16)41-22-10-18-3-4-21-20(28(18,15-32)12-23(22)42-31)5-7-27(2)19(6-8-30(21,27)37)17-9-25(35)39-14-17/h9,15-16,18-23,26,36-38H,3-8,10-14H2,1-2H3,(H,33,34)/t16-,18-,19+,20-,21+,22+,23+,26+,27+,28+,29+,30-,31+/m0/s1

InChI Key

GKDVSIXIYJAZEN-HWIBFZOPSA-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, 500.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Calotropis gigantea		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 Caloside A (NP0352651)

MOL for NP0352651 (Caloside A)

3D MOL for NP0352651 (Caloside A)

3D SDF for NP0352651 (Caloside A)

3D-SDF for NP0352651 (Caloside A)

PDB for NP0352651 (Caloside A)

3D PDB for NP0352651 (Caloside A)

SMILES for NP0352651 (Caloside A)

INCHI for NP0352651 (Caloside A)

Structure for NP0352651 (Caloside A)

3D Structure for NP0352651 (Caloside A)