NP-MRD: Showing NP-Card for 3β-Acetoxy-urs-12-en-11-one (NP0351606)

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Record Information

Version

2.0

Created at

2025-09-30 18:11:57 UTC

Updated at

2025-10-01 01:00:48 UTC

NP-MRD ID

NP0351606

Natural Product DOI

https://doi.org/10.57994/4664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β-Acetoxy-urs-12-en-11-one

Description

3β-Acetoxy-urs-12-en-11-one was first documented in 2025 (PMID: 40967480).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04062311232D          

 35 39  0  0  1  0            999 V2000
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3776   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5526   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2224   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
  7 19  1  6  0  0  0
  7 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  1  1  0  0  0
  6 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 26  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END


  Mrv2104 04062311232D          

 35 39  0  0  1  0            999 V2000
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3776   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5526   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2026   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2224   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
  7 19  1  6  0  0  0
  7 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  1  1  0  0  0
  6 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 26  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@@]34C)C2[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O3/c1-19-10-13-29(6)16-17-31(8)22(26(29)20(19)2)18-23(34)27-30(7)14-12-25(35-21(3)33)28(4,5)24(30)11-15-32(27,31)9/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24?,25+,26?,27?,29-,30+,31-,32-/m1/s1

> <INCHI_KEY>
JPJFFXBKQYGGMF-KNFMDOGXSA-N

> <FORMULA>
C32H50O3

> <MOLECULAR_WEIGHT>
482.749

> <EXACT_MASS>
482.37599547

$$$$

HEADER    PROTEIN                                 06-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-23         0                                  
HETATM    1  C   UNK     0      -4.358  -2.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.572  -6.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.032  -1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.112  -1.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.979  -6.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.588  -1.183   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.171  -6.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.886  -5.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.748  -3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.518  -2.516   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.058  -2.516   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.748  -1.183   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23   35                                             
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22   23                                             
CONECT    7    6    8   19   20                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   18                                             
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   10                                                       
CONECT   19    7                                                            
CONECT   20    7   12   21                                                  
CONECT   21   20   24                                                       
CONECT   22    6                                                            
CONECT   23    6    2   24                                                  
CONECT   24   23   21   25                                                  
CONECT   25   24                                                            
CONECT   26    3   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₃

Average Mass

482.7490 Da

Monoisotopic Mass

482.37600 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@@]34C)C2[C@H]1C

InChI Identifier

InChI=1S/C32H50O3/c1-19-10-13-29(6)16-17-31(8)22(26(29)20(19)2)18-23(34)27-30(7)14-12-25(35-21(3)33)28(4,5)24(30)11-15-32(27,31)9/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24?,25+,26?,27?,29-,30+,31-,32-/m1/s1

InChI Key

JPJFFXBKQYGGMF-KNFMDOGXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Morus mesozygia		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

DOI: 10.1016/j.fitote.2025.106871

Showing NP-Card for 3β-Acetoxy-urs-12-en-11-one (NP0351606)

MOL for NP0351606 (3β-Acetoxy-urs-12-en-11-one)

3D MOL for NP0351606 (3β-Acetoxy-urs-12-en-11-one)

3D SDF for NP0351606 (3β-Acetoxy-urs-12-en-11-one)

3D-SDF for NP0351606 (3β-Acetoxy-urs-12-en-11-one)

PDB for NP0351606 (3β-Acetoxy-urs-12-en-11-one)

3D PDB for NP0351606 (3β-Acetoxy-urs-12-en-11-one)

SMILES for NP0351606 (3β-Acetoxy-urs-12-en-11-one)

INCHI for NP0351606 (3β-Acetoxy-urs-12-en-11-one)

Structure for NP0351606 (3β-Acetoxy-urs-12-en-11-one)

3D Structure for NP0351606 (3β-Acetoxy-urs-12-en-11-one)