NP-MRD: Showing NP-Card for pullenvasterol A (NP0354139)

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Record Information

Version

2.0

Created at

2026-06-18 03:41:33 UTC

Updated at

2026-06-19 01:00:39 UTC

NP-MRD ID

NP0354139

Natural Product DOI

https://doi.org/10.57994/8708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pullenvasterol A

Description

pullenvasterol A was first documented in 2026 (PMID: 41880202).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01072302472D          

 32 36  0  0  1  0            999 V2000
    1.5774   -1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -0.2749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8611   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4385   -0.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    0.0658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7129   -0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418   -0.3320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4530   -0.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932    0.0087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0591    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -0.6006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2692   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -1.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    1.0218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3980    1.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
  3 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
M  END


  Mrv2104 01072302472D          

 32 36  0  0  1  0            999 V2000
    1.5774   -1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -0.2749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8611   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4385   -0.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    0.0658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7129   -0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418   -0.3320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4530   -0.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932    0.0087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0591    0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -0.6006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2692   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0418   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -1.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    1.0218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3980    1.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
  3 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0354139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC[C@H](C)[C@H]1C)\C=C(/C)[C@H]1CC[C@@]2([H])C3=CC4=C(CC[C@H](O)C4)C(C)=C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O2/c1-16(12-27-18(3)17(2)15-30-27)25-8-9-26-24-14-20-13-21(29)6-7-22(20)19(4)23(24)10-11-28(25,26)5/h12,14,17-18,21,25-27,29H,6-11,13,15H2,1-5H3/b16-12+/t17-,18+,21-,25+,26-,27+,28+/m0/s1

> <INCHI_KEY>
AYYZZWWHGJLTPP-UCBJWFLASA-N

> <FORMULA>
C28H40O2

> <MOLECULAR_WEIGHT>
408.626

> <EXACT_MASS>
408.302830528

$$$$

HEADER    PROTEIN                                 07-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-23         0                                  
HETATM    1  C   UNK     0       2.944  -2.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.410  -1.505   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.914  -1.174   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.953  -2.312   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.457  -1.981   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.923  -0.513   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.074  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.884   0.624   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       6.418  -0.844   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       7.645   1.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.154   1.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.325   0.123   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.664  -0.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.675  -2.178   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.992   0.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.331  -0.620   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      12.046  -1.467   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      14.734   0.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.044   1.525   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.772  -1.121   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.303  -0.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.011  -2.460   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.503  -2.150   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.380   0.294   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.342   1.431   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.838   1.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.372  -0.367   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.868  -0.698   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.170   0.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.295   1.907   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.743   3.045   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.800   2.238   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   24                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   16                                                       
CONECT   24    3    8   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26    2   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₂

Average Mass

408.6260 Da

Monoisotopic Mass

408.30283 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC[C@H](C)[C@H]1C)\C=C(/C)[C@H]1CC[C@@]2([H])C3=CC4=C(CC[C@H](O)C4)C(C)=C3CC[C@]12C

InChI Identifier

InChI=1S/C28H40O2/c1-16(12-27-18(3)17(2)15-30-27)25-8-9-26-24-14-20-13-21(29)6-7-22(20)19(4)23(24)10-11-28(25,26)5/h12,14,17-18,21,25-27,29H,6-11,13,15H2,1-5H3/b16-12+/t17-,18+,21-,25+,26-,27+,28+/m0/s1

InChI Key

AYYZZWWHGJLTPP-UCBJWFLASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	[email protected]	The University of Queensland	Yanan Wang	2026-06-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	[email protected]	The University of Queensland	Yanan Wang	2026-06-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	[email protected]	The University of Queensland	Yanan Wang	2026-06-18	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	[email protected]	The University of Queensland	Yanan Wang	2026-06-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	[email protected]	The University of Queensland	Yanan Wang	2026-06-18	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	[email protected]	The University of Queensland	Yanan Wang	2026-06-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	[email protected]	The University of Queensland	Yanan Wang	2026-06-18	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coccidioides		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 pullenvasterol A (NP0354139)

MOL for NP0354139 (pullenvasterol A)

3D MOL for NP0354139 (pullenvasterol A)

3D SDF for NP0354139 (pullenvasterol A)

3D-SDF for NP0354139 (pullenvasterol A)

PDB for NP0354139 (pullenvasterol A)

3D PDB for NP0354139 (pullenvasterol A)

SMILES for NP0354139 (pullenvasterol A)

INCHI for NP0354139 (pullenvasterol A)

Structure for NP0354139 (pullenvasterol A)

3D Structure for NP0354139 (pullenvasterol A)