NP-MRD: Showing NP-Card for Penuinone B (NP0351577)

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Record Information

Version

2.0

Created at

2025-09-23 09:45:34 UTC

Updated at

2025-10-18 03:41:05 UTC

NP-MRD ID

NP0351577

Natural Product DOI

https://doi.org/10.57994/4624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penuinone B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03302302572D          

 34 38  0  0  1  0            999 V2000
    1.1310   -1.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0152    0.2961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8183   -0.5556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1473   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.6556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6213   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.3242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5041    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -1.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    0.3557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4352    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -2.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -2.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  3 14  1  0  0  0  0
  4 14  1  1  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 11  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END


  Mrv2104 03302302572D          

 34 38  0  0  1  0            999 V2000
    1.1310   -1.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0152    0.2961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8183   -0.5556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1473   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.6556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6213   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.3242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5041    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    1.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -1.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    0.3557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4352    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -2.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -2.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  3 14  1  0  0  0  0
  4 14  1  1  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 11  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H]1[C@@H]2[C@@]34[C@H](CCCCC)[C@@H]1C1=C(O)C(OC)=CC(O)=C1[C@@]23C(=O)C=C(OC)C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O6/c1-5-7-9-11-15-21-16(12-10-8-6-2)27-25(15)28(27,20(30)14-19(34-4)26(27)32)23-17(29)13-18(33-3)24(31)22(21)23/h13-16,21,25,29,31H,5-12H2,1-4H3/t15-,16+,21+,25+,27+,28-/m0/s1

> <INCHI_KEY>
GMQDQMUYTKEWSN-SJLMMBMFSA-N

> <FORMULA>
C28H36O6

> <MOLECULAR_WEIGHT>
468.59

> <EXACT_MASS>
468.251188879

$$$$

HEADER    PROTEIN                                 30-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-23         0                                  
HETATM    1  O   UNK     0       2.111  -3.598   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.142  -2.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.652  -0.915   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.895   0.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.527  -1.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.275  -1.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.127  -1.296   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.380  -2.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.782  -1.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.035  -2.452   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.358  -1.224   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.893  -0.902   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.112   0.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.736   0.605   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.541   1.195   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.759   2.720   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.752   0.244   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.534  -1.281   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.745  -2.232   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.174  -1.659   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.326  -2.229   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.886  -3.378   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.815   0.664   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.679   2.198   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.939   3.083   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.803   4.617   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.064   5.502   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.928   7.036   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.668  -2.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.068  -4.258   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.979  -5.347   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.842  -1.723   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.455  -0.120   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.879   0.466   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4   14   23                                             
CONECT    4    3    5   14                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12   23                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    3    4   33                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   12   18   22                                                  
CONECT   22   21                                                            
CONECT   23   11    3   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29    2   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   14   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₆

Average Mass

468.5900 Da

Monoisotopic Mass

468.25119 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H]1[C@@H]2[C@@]34[C@H](CCCCC)[C@@H]1C1=C(O)C(OC)=CC(O)=C1[C@@]23C(=O)C=C(OC)C4=O

InChI Identifier

InChI=1S/C28H36O6/c1-5-7-9-11-15-21-16(12-10-8-6-2)27-25(15)28(27,20(30)14-19(34-4)26(27)32)23-17(29)13-18(33-3)24(31)22(21)23/h13-16,21,25,29,31H,5-12H2,1-4H3/t15-,16+,21+,25+,27+,28-/m0/s1

InChI Key

GMQDQMUYTKEWSN-SJLMMBMFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Not Available	ruiyun	2025-09-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Not Available	ruiyun	2025-09-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Not Available	ruiyun	2025-09-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Not Available	ruiyun	2025-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Not Available	ruiyun	2025-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)	ruiyunhuo@163.com	Not Available	ruiyun	2025-09-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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 Penuinone B (NP0351577)

MOL for NP0351577 (Penuinone B)

3D MOL for NP0351577 (Penuinone B)

3D SDF for NP0351577 (Penuinone B)

3D-SDF for NP0351577 (Penuinone B)

PDB for NP0351577 (Penuinone B)

3D PDB for NP0351577 (Penuinone B)

SMILES for NP0351577 (Penuinone B)

INCHI for NP0351577 (Penuinone B)

Structure for NP0351577 (Penuinone B)

3D Structure for NP0351577 (Penuinone B)