NP-MRD: Showing NP-Card for Penisterone E (NP0353935)

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Record Information

Version

2.0

Created at

2026-04-14 09:08:22 UTC

Updated at

2026-05-27 03:35:19 UTC

NP-MRD ID

NP0353935

Natural Product DOI

https://doi.org/10.57994/8499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penisterone E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05132306162D          

 34 38  0  0  1  0            999 V2000
    6.9744    1.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    0.9793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0213    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.6572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3534   -1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.4088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5013    0.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.0676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0401    1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.7435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9892    2.5235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5304    3.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    2.6808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3618    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    3.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    4.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.6775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3836    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5133    1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    0.4211    0.0000 C   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  1  0  0  0
 19 28  1  0  0  0  0
 29 11  1  6  0  0  0
 15 29  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 10  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  1  0  0  0
  7 34  2  0  0  0  0
  2 34  1  0  0  0  0
M  END


  Mrv2104 05132306162D          

 34 38  0  0  1  0            999 V2000
    6.9744    1.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    0.9793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0213    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.6572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3534   -1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.4088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5013    0.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.0676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0401    1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    1.7435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9892    2.5235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5304    3.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    2.6808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3618    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    3.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    4.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.6775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3836    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5133    1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    0.4211    0.0000 C   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  1  0  0  0
 19 28  1  0  0  0  0
 29 11  1  6  0  0  0
 15 29  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 10  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  1  0  0  0
  7 34  2  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C[C@]23CC[C@@]4(O)C(C=CC5=CC(=O)CC[C@]45C)=C2[C@@H](O)C[C@]3([H])[C@H]1C)[C@H](O)[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O4/c1-15(2)16(3)25(31)20-14-27-10-11-28(32)21(24(27)23(30)13-22(27)17(20)4)7-6-18-12-19(29)8-9-26(18,28)5/h6-7,12,15-17,20,22-23,25,30-32H,8-11,13-14H2,1-5H3/t16-,17+,20-,22-,23+,25-,26+,27+,28-/m1/s1

> <INCHI_KEY>
QXWTZVFTGQZYAD-ZAVVTMATSA-N

> <FORMULA>
C28H40O4

> <MOLECULAR_WEIGHT>
440.624

> <EXACT_MASS>
440.292659768

$$$$

HEADER    PROTEIN                                 13-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAY-23         0                                  
HETATM    1  O   UNK     0      13.019   2.392   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.490   2.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.563   3.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.035   3.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.433   1.828   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.506   3.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.360   0.598   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.759  -0.819   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.230  -1.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.303   0.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.775   0.035   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.892  -1.227   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.393  -2.683   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.419  -0.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.392   0.763   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       0.936   0.262   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       1.465   1.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.075   1.966   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.348   3.254   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.847   4.711   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.857   5.873   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.335   5.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.675   3.842   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.167   6.460   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.678   6.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.843   7.623   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       3.418   4.362   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       3.821   2.804   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.848   1.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.449   2.682   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.978   2.870   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.905   1.640   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.558   3.141   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.889   0.786   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   32                                             
CONECT    6    5                                                            
CONECT    7    5    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   29                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27   28                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19                                                            
CONECT   28   19   29                                                       
CONECT   29   11   15   28   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   10    5   33                                             
CONECT   33   32                                                            
CONECT   34    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₄

Average Mass

440.6240 Da

Monoisotopic Mass

440.29266 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1(C[C@]23CC[C@@]4(O)C(C=CC5=CC(=O)CC[C@]45C)=C2[C@@H](O)C[C@]3([H])[C@H]1C)[C@H](O)[C@H](C)C(C)C

InChI Identifier

InChI=1S/C28H40O4/c1-15(2)16(3)25(31)20-14-27-10-11-28(32)21(24(27)23(30)13-22(27)17(20)4)7-6-18-12-19(29)8-9-26(18,28)5/h6-7,12,15-17,20,22-23,25,30-32H,8-11,13-14H2,1-5H3/t16-,17+,20-,22-,23+,25-,26+,27+,28-/m1/s1

InChI Key

QXWTZVFTGQZYAD-ZAVVTMATSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	Ming C很	2026-04-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	Ming C很	2026-04-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	Ming C很	2026-04-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	Ming C很	2026-04-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	Ming C很	2026-04-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	Ming C很	2026-04-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	Ming C很	2026-04-14	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium soli		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 Penisterone E (NP0353935)

MOL for NP0353935 (Penisterone E)

3D MOL for NP0353935 (Penisterone E)

3D SDF for NP0353935 (Penisterone E)

3D-SDF for NP0353935 (Penisterone E)

PDB for NP0353935 (Penisterone E)

3D PDB for NP0353935 (Penisterone E)

SMILES for NP0353935 (Penisterone E)

INCHI for NP0353935 (Penisterone E)

Structure for NP0353935 (Penisterone E)

3D Structure for NP0353935 (Penisterone E)