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Showing NP-Card for 22-Acetylpriverogenin B (NP0335301)

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Record Information
Version2.0
Created at2024-09-11 00:58:15 UTC
Updated at2024-09-11 00:58:15 UTC
NP-MRD IDNP0335301
Secondary Accession NumbersNone
Natural Product Identification
Common Name22-Acetylpriverogenin B
Description22-Acetylpriverogenin B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 22-Acetylpriverogenin B.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335301 (22-Acetylpriverogenin B)


  Mrv2104 05262303302D          

 37 42  0  0  0  0            999 V2000
   -3.5689   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -2.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  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
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 29 30  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
Download

3D MOL for NP0335301 (22-Acetylpriverogenin B)

Download
3D SDF for NP0335301 (22-Acetylpriverogenin B)

  Mrv2104 05262303302D          

 37 42  0  0  0  0            999 V2000
   -3.5689   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -2.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  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
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 29 30  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(C)(C)CC2C11COC22CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C2(C)CC1O

> <INCHI_IDENTIFIER>
InChI=1/C32H52O5/c1-19(33)37-25-17-26(2,3)15-22-31(25)18-36-32(22)14-10-21-28(6)12-11-23(34)27(4,5)20(28)9-13-29(21,7)30(32,8)16-24(31)35/h20-25,34-35H,9-18H2,1-8H3

> <INCHI_KEY>
ASSAYFMXRNLTCY-UHFFFAOYNA-N

> <FORMULA>
C32H52O5

> <MOLECULAR_WEIGHT>
516.763

> <EXACT_MASS>
516.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
60.81375676800069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-yl acetate

> <JCHEM_LOGP>
4.587809972666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433390166933

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.515403887608931

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349242340684775

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
142.9555

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335301 (22-Acetylpriverogenin B)
Download
PDB for NP0335301 (22-Acetylpriverogenin B)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.662  -1.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.662  -3.066   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.327  -3.838   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.994  -3.066   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.994  -1.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.327  -0.754   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.659  -3.838   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.326  -3.066   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.326  -1.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.659  -0.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.004  -0.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.004   0.782   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.326   1.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.659   0.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -1.523   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.661  -0.754   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.661   0.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   1.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.986   1.549   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.986   3.077   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.661   3.838   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.077   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.999  -3.838   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.098  -5.176   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.555  -5.176   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.994   0.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.326   0.021   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.004  -2.297   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.094  -0.309   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.752  -0.309   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.986  -1.523   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.324   0.782   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.889   5.176   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.433   5.176   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.662   1.554   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.999   0.782   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.662   3.098   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18   19   30                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   33   34                                             
CONECT   22   18   21                                                       
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   12   30                                                       
CONECT   30   17   29                                                       
CONECT   31   16                                                            
CONECT   32   19   35                                                       
CONECT   33   21                                                            
CONECT   34   21                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

Download
3D PDB for NP0335301 (22-Acetylpriverogenin B)
Download
SMILES for NP0335301 (22-Acetylpriverogenin B)
CC(=O)OC1CC(C)(C)CC2C11COC22CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C2(C)CC1O
Download
INCHI for NP0335301 (22-Acetylpriverogenin B)
InChI=1/C32H52O5/c1-19(33)37-25-17-26(2,3)15-22-31(25)18-36-32(22)14-10-21-28(6)12-11-23(34)27(4,5)20(28)9-13-29(21,7)30(32,8)16-24(31)35/h20-25,34-35H,9-18H2,1-8H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC32H52O5
Average Mass516.7630 Da
Monoisotopic Mass516.38147 Da
IUPAC Name2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-yl acetate
Traditional Name2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-22-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1CC(C)(C)CC2C11COC22CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C2(C)CC1O
InChI Identifier
InChI=1/C32H52O5/c1-19(33)37-25-17-26(2,3)15-22-31(25)18-36-32(22)14-10-21-28(6)12-11-23(34)27(4,5)20(28)9-13-29(21,7)30(32,8)16-24(31)35/h20-25,34-35H,9-18H2,1-8H3
InChI KeyASSAYFMXRNLTCY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Oxepane
    • 

  • Cyclic alcohol
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.59ChemAxon
pKa (Strongest Acidic)14.52ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity142.96 m³·mol⁻¹ChemAxon
Polarizability60.81 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References