NP-MRD: Showing NP-Card for Astracondensatol E (NP0350585)

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Record Information

Version

2.0

Created at

2025-01-09 02:46:31 UTC

Updated at

2025-03-21 01:03:08 UTC

NP-MRD ID

NP0350585

Natural Product DOI

https://doi.org/10.57994/3562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astracondensatol E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04082302552D          

 39 44  0  0  1  0            999 V2000
    2.8939   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0022   -0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2825   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3779   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3492    1.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1613    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2537    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9050    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3586   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8649   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4956   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -2.0294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1642   -1.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17  6  1  0  0  0  0
 18 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  6  0  0  0
 21 32  1  1  0  0  0
 20 33  1  6  0  0  0
 18 34  1  1  0  0  0
 17 35  1  6  0  0  0
 15 36  1  1  0  0  0
 14 37  1  1  0  0  0
 12 38  1  0  0  0  0
 11 39  2  0  0  0  0
M  END


  Mrv2104 04082302552D          

 39 44  0  0  1  0            999 V2000
    2.8939   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0022   -0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2825   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3779   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3492    1.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1613    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2537    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9050    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3586   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8649   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4956   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -2.0294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1642   -1.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17  6  1  0  0  0  0
 18 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 22 31  1  6  0  0  0
 21 32  1  1  0  0  0
 20 33  1  6  0  0  0
 18 34  1  1  0  0  0
 17 35  1  6  0  0  0
 15 36  1  1  0  0  0
 14 37  1  1  0  0  0
 12 38  1  0  0  0  0
 11 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350585

> <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@@]35C[C@@H](O)[C@]12C)CCC(=O)C4(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-24(2)19(33)8-11-29-15-30(29)14-20(34)28(7)23(27(6)10-9-21(36-27)25(3,4)35)17(32)13-26(28,5)18(30)12-16(31)22(24)29/h16-18,20-23,31-32,34-35H,8-15H2,1-7H3/t16-,17-,18-,20+,21-,22-,23+,26-,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
CPKTZKRETSNUCT-BDZHCPTDSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.596521490495384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,8R,9S,11S,12S,14S,15R,16R,17R)-9,14,17-trihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

> <JCHEM_LOGP>
1.932509957666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.486240294109782

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.01149943834044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8475411914046207

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
136.40920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,8R,9S,11S,12S,14S,15R,16R,17R)-9,14,17-trihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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                                 08-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-APR-23         0                                  
HETATM    1  C   UNK     0       5.402  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.730  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.737  -1.492   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.261  -2.940   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.221  -1.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.698   0.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.706  -0.949   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.182   0.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.850   1.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.857   2.218   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.189   2.992   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.341   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.652   3.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.168   2.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.691   1.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.207   1.134   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.423   2.079   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.697   1.215   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.269  -0.264   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.215  -1.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.392  -2.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.812  -3.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.276  -3.788   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.907  -2.293   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.283  -4.965   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.290  -6.143   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.460  -5.958   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.105  -3.973   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.325  -0.413   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       7.782   0.026   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0       8.146   1.738   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.838   2.629   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       3.214  -0.043   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0       0.129   4.573   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      -0.864   3.396   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      -1.327   3.664   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.366   1.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18   21                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   17                                             
CONECT    7    6    8                                                       
CONECT    8    7    6    9   14                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13   14   38                                             
CONECT   13   12                                                            
CONECT   14   12    8   15   37                                             
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16    6   18   35                                             
CONECT   18   17    2   19   34                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20    2   22   32                                             
CONECT   22   21   23   26   31                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   22                                                            
CONECT   32   21                                                            
CONECT   33   20                                                            
CONECT   34   18                                                            
CONECT   35   17                                                            
CONECT   36   15                                                            
CONECT   37   14                                                            
CONECT   38   12                                                            
CONECT   39   11                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₆

Average Mass

504.7080 Da

Monoisotopic Mass

504.34509 Da

IUPAC Name

(1R,3R,8R,9S,11S,12S,14S,15R,16R,17R)-9,14,17-trihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

Traditional Name

(1R,3R,8R,9S,11S,12S,14S,15R,16R,17R)-9,14,17-trihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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@@]35C[C@@H](O)[C@]12C)CCC(=O)C4(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O

InChI Identifier

InChI=1S/C30H48O6/c1-24(2)19(33)8-11-29-15-30(29)14-20(34)28(7)23(27(6)10-9-21(36-27)25(3,4)35)17(32)13-26(28,5)18(30)12-16(31)22(24)29/h16-18,20-23,31-32,34-35H,8-15H2,1-7H3/t16-,17-,18-,20+,21-,22-,23+,26-,27+,28+,29+,30-/m0/s1

InChI Key

CPKTZKRETSNUCT-BDZHCPTDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-01-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-01-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-01-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-01-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-01-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-01-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-01-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-01-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	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, 400, C₅D₅N, simulated)	faydogan@olemiss.edu	University of Mississippi	Sophie Fadime Aydogan	2025-01-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Astragalus condensatus		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
logP	1.93	ChemAxon
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.41 m³·mol⁻¹	ChemAxon
Polarizability	57.6 Å³	ChemAxon
Number of Rings	6	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

Showing NP-Card for Astracondensatol E (NP0350585)

MOL for NP0350585 (Astracondensatol E)

3D MOL for NP0350585 (Astracondensatol E)

3D SDF for NP0350585 (Astracondensatol E)

3D-SDF for NP0350585 (Astracondensatol E)

PDB for NP0350585 (Astracondensatol E)

3D PDB for NP0350585 (Astracondensatol E)

SMILES for NP0350585 (Astracondensatol E)

INCHI for NP0350585 (Astracondensatol E)

Structure for NP0350585 (Astracondensatol E)

3D Structure for NP0350585 (Astracondensatol E)