NP-MRD: Showing NP-Card for Selaginpulvilin U (NP0353678)

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Record Information

Version

2.0

Created at

2026-02-24 14:59:36 UTC

Updated at

2026-02-24 16:01:24 UTC

NP-MRD ID

NP0353678

Natural Product DOI

https://doi.org/10.57994/8217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Selaginpulvilin U

Description

Selaginpulvilin U was first documented in 2021 (PMID: 33703897).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03252312112D          

 43 48  0  0  0  0            999 V2000
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 36 43  1  0  0  0  0
M  END


  Mrv2104 03252312112D          

 43 48  0  0  0  0            999 V2000
   -0.6895   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -1.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6473   -3.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -4.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0353678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1=CC=C2C3=CC=C(O)C=C3C(C2=C1CC(=O)C1=CC=C(O)C=C1)(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H32O6/c1-41-22-24-6-18-32-31-19-13-28(39)20-34(31)37(25-7-14-29(42-2)15-8-25,26-9-16-30(43-3)17-10-26)36(32)33(24)21-35(40)23-4-11-27(38)12-5-23/h4-20,38-39H,21-22H2,1-3H3

> <INCHI_KEY>
HHTYOWWUWGYRDH-UHFFFAOYSA-N

> <FORMULA>
C37H32O6

> <MOLECULAR_WEIGHT>
572.657

> <EXACT_MASS>
572.21988875

$$$$

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  C   UNK     0      -1.287  -1.715   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.763  -3.179   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.732  -4.324   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.774  -4.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.250  -2.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.756  -2.219   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.787  -3.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.327  -3.363   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.357  -2.219   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.863  -2.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.339  -4.003   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.846  -4.324   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.309  -5.148   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.802  -4.828   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.557  -5.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.311  -4.828   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.804  -5.148   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.328  -6.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.178  -6.933   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.208  -5.788   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.654  -8.397   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.377  -9.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.099 -11.006   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.606 -11.327   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.081 -12.791   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.636 -10.182   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.160  -8.717   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.690  -6.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.160  -6.315   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.293  -7.357   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.957  -8.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.091  -9.902   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.755 -11.405   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.488  -9.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.354  -8.278   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.801  -7.075   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.585  -8.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.829  -9.742   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.289  -9.758   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.533 -11.100   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.317 -12.425   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.505  -8.432   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.261  -7.091   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14   16   28   36                                             
CONECT   16   15    7   17                                                  
CONECT   17   16    4   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   15   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   28                                                       
CONECT   36   15   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   36                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₂O₆

Average Mass

572.6570 Da

Monoisotopic Mass

572.21989 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COCC1=CC=C2C3=CC=C(O)C=C3C(C2=C1CC(=O)C1=CC=C(O)C=C1)(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C37H32O6/c1-41-22-24-6-18-32-31-19-13-28(39)20-34(31)37(25-7-14-29(42-2)15-8-25,26-9-16-30(43-3)17-10-26)36(32)33(24)21-35(40)23-4-11-27(38)12-5-23/h4-20,38-39H,21-22H2,1-3H3

InChI Key

HHTYOWWUWGYRDH-UHFFFAOYSA-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, 800.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-24	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Selaginella tamariscina		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 Selaginpulvilin U (NP0353678)

MOL for NP0353678 (Selaginpulvilin U)

3D MOL for NP0353678 (Selaginpulvilin U)

3D SDF for NP0353678 (Selaginpulvilin U)

3D-SDF for NP0353678 (Selaginpulvilin U)

PDB for NP0353678 (Selaginpulvilin U)

3D PDB for NP0353678 (Selaginpulvilin U)

SMILES for NP0353678 (Selaginpulvilin U)

INCHI for NP0353678 (Selaginpulvilin U)

Structure for NP0353678 (Selaginpulvilin U)

3D Structure for NP0353678 (Selaginpulvilin U)