NP-MRD: Showing NP-Card for 3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene (NP0332241)

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Record Information

Version

2.0

Created at

2023-12-19 16:02:13 UTC

Updated at

2025-02-11 15:43:57 UTC

NP-MRD ID

NP0332241

Natural Product DOI

https://doi.org/10.57994/1420

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene

Description

3β-Hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene was first documented in 2024 (PMID: 38069835). Based on a literature review very few articles have been published on 3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12192316022D          

 39 43  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    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  1  0  0  0
  8  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
  6 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
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
  3 32  1  6  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 33  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  END


  Mrv2104 12192316022D          

 39 43  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    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  1  0  0  0
  8  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
  6 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
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 19  1  0  0  0  0
 24 14  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
  3 32  1  6  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 33  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)O[C@]12CC[C@@H](C)[C@H](C)[C@@]1([H])C1=C[C@@H](OO)[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-18-8-13-30(34-17-31)15-14-28(6)20(24(30)19(18)2)16-21(35-33)25-27(5)11-10-23(32)26(3,4)22(27)9-12-29(25,28)7/h16-19,21-25,32-33H,8-15H2,1-7H3/t18-,19+,21-,22+,23+,24+,25-,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
AXTHQUGJLWQDRS-SDWUTDEYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.5622019802271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,13R,14bS)-13-hydroperoxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl formate

> <JCHEM_LOGP>
5.541716938333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489432408166273

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.711040038141283

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350980396921346

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
136.56049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,13R,14bS)-13-hydroperoxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picen-4a-yl formate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-23         0                                  
HETATM    1  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.724  -3.231   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334   3.437   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -0.976   4.771   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      -0.976   2.104   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      10.574   0.770   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   39                                             
CONECT    3    2    4   32   33                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   15                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14    6   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24   31                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   14   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   19                                                       
CONECT   32    3                                                            
CONECT   33    3   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    2                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,13R,14bS)-13-hydroperoxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl formate

Traditional Name

(1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,13R,14bS)-13-hydroperoxy-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picen-4a-yl formate

CAS Registry Number

Not Available

SMILES

[H]C(=O)O[C@]12CC[C@@H](C)[C@H](C)[C@@]1([H])C1=C[C@@H](OO)[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2

InChI Identifier

InChI=1S/C30H48O5/c1-18-8-13-30(34-17-31)15-14-28(6)20(24(30)19(18)2)16-21(35-33)25-27(5)11-10-23(32)26(3,4)22(27)9-12-29(25,28)7/h16-19,21-25,32-33H,8-15H2,1-7H3/t18-,19+,21-,22+,23+,24+,25-,27+,28-,29-,30+/m1/s1

InChI Key

AXTHQUGJLWQDRS-SDWUTDEYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700.204323735, CDCl₃, simulated)	guokaidts@163.com	Not Available	Kai	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Salvia deserta		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty alcohol ester
Cyclic alcohol
Secondary alcohol
Hydroperoxide
Carboxylic acid ester
Alkyl hydroperoxide
Peroxol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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
logP	5.54	ChemAxon
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	136.56 m³·mol⁻¹	ChemAxon
Polarizability	56.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1080/10286020.2023.2289595

Showing NP-Card for 3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene (NP0332241)

MOL for NP0332241 (3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene)

3D MOL for NP0332241 (3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene)

3D SDF for NP0332241 (3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene)

3D-SDF for NP0332241 (3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene)

PDB for NP0332241 (3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene)

3D PDB for NP0332241 (3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene)

SMILES for NP0332241 (3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene)

INCHI for NP0332241 (3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene)

Structure for NP0332241 (3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene)

3D Structure for NP0332241 (3β-hydroxy-11α-hydroperoxide-17β-formyloxy-28-norurs-12-ene)