NP-MRD: Showing NP-Card for Penisterone C (NP0353933)

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Record Information

Version

2.0

Created at

2026-04-14 08:56:25 UTC

Updated at

2026-05-27 03:35:12 UTC

NP-MRD ID

NP0353933

Natural Product DOI

https://doi.org/10.57994/8497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penisterone C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05132306042D          

 35 37  0  0  1  0            999 V2000
    3.0799    0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5687   -1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -1.5348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5687   -2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -2.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2007   -2.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6132   -3.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -5.1071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2007   -5.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -6.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -5.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -2.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -2.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882   -3.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -3.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242    2.2794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4674    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562    1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -1.7829    0.0000 O   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  1  0  0  0
  4  5  1  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  6  0  0  0
  7 15  1  1  0  0  0
  6 16  1  1  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 34  1  0  0  0  0
 22 35  2  0  0  0  0
M  END


  Mrv2104 05132306042D          

 35 37  0  0  1  0            999 V2000
    3.0799    0.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5687   -1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -1.5348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5687   -2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -2.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2007   -2.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6132   -3.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -5.1071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2007   -5.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -6.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -5.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -2.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -2.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882   -3.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -3.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242    2.2794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4674    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562    1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -1.7829    0.0000 O   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  1  0  0  0
  4  5  1  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  6  0  0  0
  7 15  1  1  0  0  0
  6 16  1  1  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 34  1  0  0  0  0
 22 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0353933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CC(=O)OC)([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]1(C)C[C@@H](O)C2=C(C=C3CC[C@H](O)CC3=C2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O5/c1-16(2)17(3)8-9-18(4)24(14-26(32)34-7)29(6)15-25(31)27-19(5)22-13-21(30)11-10-20(22)12-23(27)28(29)33/h8-9,12,16-18,21,24-25,30-31H,10-11,13-15H2,1-7H3/b9-8+/t17-,18+,21-,24+,25+,29+/m0/s1

> <INCHI_KEY>
HXXCIRULTNIGKG-YTVZTSBKSA-N

> <FORMULA>
C29H42O5

> <MOLECULAR_WEIGHT>
470.65

> <EXACT_MASS>
470.303224452

$$$$

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       5.749   0.631   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.929  -0.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.662  -1.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.841  -2.865   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.662  -3.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.611  -4.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.841  -5.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.611  -6.866   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.841  -8.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.611  -9.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.841 -10.867   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.611 -12.201   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.301 -10.867   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.151  -9.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.301  -5.532   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       7.071  -4.199   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      10.151  -4.199   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.921  -5.532   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.461  -5.532   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.231  -6.866   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.151  -6.866   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.288  -2.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.556  -0.822   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.376   0.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.643   1.685   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.464   2.675   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.091   2.212   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.358   3.728   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.805   4.255   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.073   5.772   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.985   3.265   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.717   1.748   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.270   1.222   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.003  -0.295   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.468  -3.328   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   22                                             
CONECT    5    4                                                            
CONECT    6    4    7   16   17                                             
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15    7                                                            
CONECT   16    6                                                            
CONECT   17    6   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22    4   23   35                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23    2   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   27   32   34                                                  
CONECT   34   33   23                                                       
CONECT   35   22                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₅

Average Mass

470.6500 Da

Monoisotopic Mass

470.30322 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@](CC(=O)OC)([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]1(C)C[C@@H](O)C2=C(C=C3CC[C@H](O)CC3=C2C)C1=O

InChI Identifier

InChI=1S/C29H42O5/c1-16(2)17(3)8-9-18(4)24(14-26(32)34-7)29(6)15-25(31)27-19(5)22-13-21(30)11-10-20(22)12-23(27)28(29)33/h8-9,12,16-18,21,24-25,30-31H,10-11,13-15H2,1-7H3/b9-8+/t17-,18+,21-,24+,25+,29+/m0/s1

InChI Key

HXXCIRULTNIGKG-YTVZTSBKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 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, 600 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, 600 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	Ming C很	2026-04-14	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	Ming C很	2026-04-14	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	[email protected]	Huazhong University of Science and Technology	Ming C很	2026-04-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 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, 600 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 C (NP0353933)

MOL for NP0353933 (Penisterone C)

3D MOL for NP0353933 (Penisterone C)

3D SDF for NP0353933 (Penisterone C)

3D-SDF for NP0353933 (Penisterone C)

PDB for NP0353933 (Penisterone C)

3D PDB for NP0353933 (Penisterone C)

SMILES for NP0353933 (Penisterone C)

INCHI for NP0353933 (Penisterone C)

Structure for NP0353933 (Penisterone C)

3D Structure for NP0353933 (Penisterone C)