NP-MRD: Showing NP-Card for Astraeusin E (NP0043844)

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Record Information

Version

2.0

Created at

2021-06-22 17:25:25 UTC

Updated at

2021-06-22 17:25:25 UTC

NP-MRD ID

NP0043844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astraeusin E

Description

Astraeusin E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Astraeusin E is found in Astraeus odoratus. Astraeusin E was first documented in 2016 (Isaka, et al.). Based on a literature review very few articles have been published on Astraeusin E.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652306222119252D          

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M  END

NP0043844
     RDKit          3D

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M  END

  Mrv1652306222119252D          

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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@@H](O)C\C=C(/C)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-19(18-31)8-10-24(32)20(2)21-12-16-30(7)23-9-11-25-27(3,4)26(33)14-15-28(25,5)22(23)13-17-29(21,30)6/h8,20-21,24-26,31-33H,9-18H2,1-7H3/b19-8+/t20-,21+,24-,25-,26-,28+,29+,30-/m0/s1

> <INCHI_KEY>
UEHNBMMEBJQBAI-OXFAJEQKSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.98156971922185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,6S)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-ene-1,5-diol

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.117136567333334

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.363938022074453

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.643968702516787

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5454818772712785

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
137.9119

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,6S)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-ene-1,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043844
     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    7.7934   -0.6174    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    0.7752    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    1.0468    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.0304   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -0.1599    0.5770 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2078   -0.4222    1.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.2331   -0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0041   -2.5056   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -1.4765    0.1735 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5243   -1.8608    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -1.5302    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -1.2238    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7245   -2.5009   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -0.3225    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.3862   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.6081   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -0.0967   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -0.4715   -0.0739 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8558    0.7776    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.9814   -0.7394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1540    2.3880   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    1.1475   -2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    1.6995   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    0.5679   -1.6954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2978    0.8925   -1.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344    0.2657   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424    1.2810    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092   -1.0848    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    0.1023    0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8620    0.2489    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.2843    1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    1.8783    1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    1.9494    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7569   -0.6469    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397   -0.9743   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -1.2922    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    2.0674    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.2234   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -0.9631   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834    0.8557    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    0.4709    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.9478   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -2.4414    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -3.4038    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -2.7040   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.4120   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -2.9632    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -1.2738    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -0.6475    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.3830    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -3.3832    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -2.7497   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -2.5395   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    1.7367   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.4365   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -0.9735   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.6296   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    1.0960    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6035    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.6449    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.7524    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    3.0635   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    2.4242    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    1.8753   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    0.1803   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    2.5610   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493    1.9482   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047   -0.3130   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5124    1.0249   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328    2.2668    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864    1.3492    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    0.9395    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4076   -0.9786   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106   -1.3327    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -1.8854   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -0.9570   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329   -0.2954    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    1.3202    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    0.2827    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -1.3186    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    2.8383    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    1.6253    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022    2.3875    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  6
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.988   0.157   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.929  -1.853   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   31                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    9   12   19                                             
CONECT   19   18                                                            
CONECT   20   15   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   14                                                       
CONECT   32    2   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    NP0043844
HETATM    1  C1  UNL     1       7.793  -0.617   1.049  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.264   0.775   1.005  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.090   1.047   0.459  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.291  -0.030  -0.112  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.918  -0.160   0.577  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.208  -0.422   1.905  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.193  -1.233  -0.145  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.004  -2.506  -0.022  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.784  -1.477   0.173  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.524  -1.861   1.622  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.045  -1.530   1.875  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.470  -1.224   0.484  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.724  -2.501  -0.213  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.646  -0.323   0.485  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.903   0.386  -0.587  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.898   0.608  -1.631  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.412  -0.097  -1.450  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.759  -0.472  -0.074  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.856   0.778   0.774  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.254   0.981  -0.739  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.154   2.388  -0.140  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.638   1.148  -2.180  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.070   1.700  -2.183  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.945   0.568  -1.695  1.00  0.00           C  
HETATM   25  O2  UNL     1      -7.298   0.892  -1.764  1.00  0.00           O  
HETATM   26  C24 UNL     1      -5.634   0.266  -0.253  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.342   1.281   0.616  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.309  -1.085   0.043  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.196   0.102   0.039  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.862   0.249   1.493  1.00  0.00           C  
HETATM   31  C29 UNL     1      -2.469  -0.284   1.725  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.080   1.878   1.589  1.00  0.00           C  
HETATM   33  O3  UNL     1       9.302   1.949   0.931  1.00  0.00           O  
HETATM   34  H1  UNL     1       8.757  -0.647   1.565  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.940  -0.974  -0.002  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.041  -1.292   1.529  1.00  0.00           H  
HETATM   37  H4  UNL     1       5.749   2.067   0.451  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.108   0.223  -1.196  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.844  -0.963  -0.093  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.483   0.856   0.431  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.167   0.471   2.376  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.261  -0.948  -1.239  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.686  -2.441   0.876  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.381  -3.404   0.116  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.633  -2.704  -0.913  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.479  -2.412  -0.388  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.607  -2.963   1.786  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.085  -1.274   2.343  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.073  -0.647   2.520  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.517  -2.383   2.255  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.198  -3.383   0.250  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.818  -2.750  -0.079  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.529  -2.540  -1.277  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.756   1.737  -1.650  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.323   0.436  -2.668  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.457  -0.973  -2.129  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.182   0.630  -1.826  1.00  0.00           H  
HETATM   58  H25 UNL     1      -0.169   1.096   1.112  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.214   1.604   0.122  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.446   0.645   1.688  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.094   2.752   0.262  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.818   3.064  -0.954  1.00  0.00           H  
HETATM   63  H30 UNL     1      -2.321   2.424   0.621  1.00  0.00           H  
HETATM   64  H31 UNL     1      -2.951   1.875  -2.631  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.692   0.180  -2.714  1.00  0.00           H  
HETATM   66  H33 UNL     1      -5.092   2.561  -1.511  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.349   1.948  -3.226  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.705  -0.313  -2.327  1.00  0.00           H  
HETATM   69  H36 UNL     1      -7.512   1.025  -2.735  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.433   2.267   0.115  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.886   1.349   1.627  1.00  0.00           H  
HETATM   72  H39 UNL     1      -7.385   0.939   0.771  1.00  0.00           H  
HETATM   73  H40 UNL     1      -7.408  -0.979  -0.153  1.00  0.00           H  
HETATM   74  H41 UNL     1      -6.211  -1.333   1.120  1.00  0.00           H  
HETATM   75  H42 UNL     1      -5.874  -1.885  -0.594  1.00  0.00           H  
HETATM   76  H43 UNL     1      -3.912  -0.957  -0.238  1.00  0.00           H  
HETATM   77  H44 UNL     1      -4.633  -0.295   2.077  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.845   1.320   1.790  1.00  0.00           H  
HETATM   79  H46 UNL     1      -1.941   0.283   2.519  1.00  0.00           H  
HETATM   80  H47 UNL     1      -2.590  -1.319   2.117  1.00  0.00           H  
HETATM   81  H48 UNL     1       7.571   2.838   1.443  1.00  0.00           H  
HETATM   82  H49 UNL     1       8.230   1.625   2.667  1.00  0.00           H  
HETATM   83  H50 UNL     1      10.002   2.387   1.478  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   32
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6    7   40
CONECT    6   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   18   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   18
CONECT   13   51   52   53
CONECT   14   15   15   31
CONECT   15   16   20
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19
CONECT   19   58   59   60
CONECT   20   21   22   29
CONECT   21   61   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   28   29
CONECT   27   70   71   72
CONECT   28   73   74   75
CONECT   29   30   76
CONECT   30   31   77   78
CONECT   31   79   80
CONECT   32   33   81   82
CONECT   33   83
END

NP0043844
     RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
    7.7934   -0.6174    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    0.7752    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898    1.0468    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.0304   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -0.1599    0.5770 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2078   -0.4222    1.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.2331   -0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0041   -2.5056   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -1.4765    0.1735 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5243   -1.8608    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -1.5302    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -1.2238    0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7245   -2.5009   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -0.3225    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.3862   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.6081   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -0.0967   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -0.4715   -0.0739 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8558    0.7776    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.9814   -0.7394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1540    2.3880   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380    1.1475   -2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    1.6995   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    0.5679   -1.6954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2978    0.8925   -1.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344    0.2657   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424    1.2810    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092   -1.0848    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    0.1023    0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8620    0.2489    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.2843    1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    1.8783    1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    1.9494    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7569   -0.6469    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397   -0.9743   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -1.2922    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    2.0674    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.2234   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436   -0.9631   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834    0.8557    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    0.4709    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.9478   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -2.4414    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -3.4038    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -2.7040   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.4120   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -2.9632    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -1.2738    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -0.6475    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.3830    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -3.3832    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -2.7497   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -2.5395   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    1.7367   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.4365   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -0.9735   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.6296   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    1.0960    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6035    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.6449    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.7524    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    3.0635   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    2.4242    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    1.8753   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    0.1803   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    2.5610   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493    1.9482   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047   -0.3130   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5124    1.0249   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328    2.2668    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864    1.3492    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    0.9395    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4076   -0.9786   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106   -1.3327    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -1.8854   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -0.9570   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329   -0.2954    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    1.3202    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    0.2827    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -1.3186    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    2.8383    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    1.6253    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022    2.3875    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  6
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Mass

458.7270 Da

Monoisotopic Mass

458.37600 Da

IUPAC Name

(2E,5S,6S)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-ene-1,5-diol

Traditional Name

(2E,5S,6S)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-ene-1,5-diol

CAS Registry Number

Not Available

SMILES

C[C@H]([C@@H](O)C\C=C(/C)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C30H50O3/c1-19(18-31)8-10-24(32)20(2)21-12-16-30(7)23-9-11-25-27(3,4)26(33)14-15-28(25,5)22(23)13-17-29(21,30)6/h8,20-21,24-26,31-33H,9-18H2,1-7H3/b19-8+/t20-,21+,24-,25-,26-,28+,29+,30-/m0/s1

InChI Key

UEHNBMMEBJQBAI-OXFAJEQKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Astraeus odoratus	Linigton's dataset	Masahiko Isaka, Somporn Palasarn, Prasert Srikitikulchai, Vanicha Vichai, Somjit Komwijit. Astrae...

Chemical Taxonomy

Description

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
26-hydroxysteroid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Bile acid, alcohol, or derivatives
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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	5.71	ALOGPS
logP	5.12	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.91 m³·mol⁻¹	ChemAxon
Polarizability	56.98 Å³	ChemAxon
Number of Rings	4	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

78436702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584197

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Masahiko Isaka, Somporn Palasarn, Prasert Srikitikulchai, Vanicha Vichai, Somjit Komwijit (2016). Masahiko Isaka, Somporn Palasarn, Prasert Srikitikulchai, Vanicha Vichai, Somjit Komwijit. Astraeusins A–L, lanostane triterpenoids from the edible mushroom Astraeus odoratus. Tetrahedron Volume 72, Issue 23, 9 June 2016, Pages 3288-3295 DOI: 10.1016/j.tet.2016.04.057. Tetrahedron.

Showing NP-Card for Astraeusin E (NP0043844)

MOL for NP0043844 (Astraeusin E)

3D MOL for NP0043844 (Astraeusin E)

3D SDF for NP0043844 (Astraeusin E)

3D-SDF for NP0043844 (Astraeusin E)

PDB for NP0043844 (Astraeusin E)

3D PDB for NP0043844 (Astraeusin E)

SMILES for NP0043844 (Astraeusin E)

INCHI for NP0043844 (Astraeusin E)

Structure for NP0043844 (Astraeusin E)

3D Structure for NP0043844 (Astraeusin E)