NP-MRD: Showing NP-Card for Astracondensatol B (NP0333490)

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Record Information

Version

2.0

Created at

2024-06-24 22:46:19 UTC

Updated at

2024-10-29 00:35:07 UTC

NP-MRD ID

NP0333490

Natural Product DOI

https://doi.org/10.57994/2944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astracondensatol B

Description

Astracondensatol B belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on Astracondensatol B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092301212D          

 38 43  0  0  1  0            999 V2000
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3122   -0.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8653   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6805   -2.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2614    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    0.7273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3684   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -0.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992   -0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    0.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  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
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  6  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  6  0  0  0
 16 27  1  6  0  0  0
 11 28  1  1  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  1  0  0  0
 28 37  1  6  0  0  0
  6 38  1  1  0  0  0
  5 38  1  1  0  0  0
M  END


  Mrv2104 03092301212D          

 38 43  0  0  1  0            999 V2000
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3122   -0.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8653   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6805   -2.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2614    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    0.7273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3684   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -0.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992   -0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    0.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  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
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  6  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  6  0  0  0
 16 27  1  6  0  0  0
 11 28  1  1  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  1  0  0  0
 28 37  1  6  0  0  0
  6 38  1  1  0  0  0
  5 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0333490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1([C@@H](O)C[C@@]2(C)[C@]3([H])C[C@H](O)[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C)[C@@]1(C)CC[C@@H](O)C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-24(2)20(33)9-11-30-16-29(30)13-12-26(5)23(28(7)10-8-21(34)25(3,4)35-28)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-19,21-23,31-32,34H,8-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,26+,27-,28+,29-,30+/m0/s1

> <INCHI_KEY>
GBGDYAYFIBFUHE-SCGIBKFNSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.18094673864639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

> <JCHEM_LOGP>
3.1633210246666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.632546507852778

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.897387141856134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847538672973081

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
134.8937

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-23         0                                  
HETATM    1  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      11.783  -0.796   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       7.215  -0.727   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       3.137  -4.166   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.688   2.176   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.193   2.500   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.227   1.358   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.754  -0.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.280  -0.319   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.249  -0.432   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.812  -1.647   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.732   1.681   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.854   1.430   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21   38                                             
CONECT    6    5    7   17   38                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   28                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    9   17   27                                             
CONECT   17   16    6   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20    5   22   23                                             
CONECT   22   21                                                            
CONECT   23   21    2   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20                                                            
CONECT   27   16                                                            
CONECT   28   11   29   34   37                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32   28                                                       
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   28                                                            
CONECT   38    6    5                                                       
MASTER        0    0    0    0    0    0    0    0   38    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,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

Traditional Name

(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1([C@@H](O)C[C@@]2(C)[C@]3([H])C[C@H](O)[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C)[C@@]1(C)CC[C@@H](O)C(C)(C)O1

InChI Identifier

InChI=1S/C30H48O5/c1-24(2)20(33)9-11-30-16-29(30)13-12-26(5)23(28(7)10-8-21(34)25(3,4)35-28)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-19,21-23,31-32,34H,8-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,26+,27-,28+,29-,30+/m0/s1

InChI Key

GBGDYAYFIBFUHE-SCGIBKFNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	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, 499.782337089, C₅D₅N, simulated)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2024-06-24	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
condensatus		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxo-5-alpha-steroid
16-hydroxysteroid
16-beta-hydroxysteroid
Oxosteroid
Hydroxysteroid
6-hydroxysteroid
3-oxosteroid
Steroid
Oxane
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.16	ChemAxon
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.89 m³·mol⁻¹	ChemAxon
Polarizability	56.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Showing NP-Card for Astracondensatol B (NP0333490)

MOL for NP0333490 (Astracondensatol B)

3D MOL for NP0333490 (Astracondensatol B)

3D SDF for NP0333490 (Astracondensatol B)

3D-SDF for NP0333490 (Astracondensatol B)

PDB for NP0333490 (Astracondensatol B)

3D PDB for NP0333490 (Astracondensatol B)

SMILES for NP0333490 (Astracondensatol B)

INCHI for NP0333490 (Astracondensatol B)

Structure for NP0333490 (Astracondensatol B)

3D Structure for NP0333490 (Astracondensatol B)