NP-MRD: Showing NP-Card for Ansatrienin A3 (NP0021966)

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Record Information

Version

2.0

Created at

2021-01-06 07:12:17 UTC

Updated at

2024-09-12 19:56:41 UTC

NP-MRD ID

NP0021966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ansatrienin A3

Provided By

NPAtlas

Description

Ansatrienin A3 is found in Streptomyces collinus. Based on a literature review very few articles have been published on Ansatrienin A3.

Structure

MOL SDF PDB SMILES InChI

NP0021966
  Mrv2104 05272322283D          

 90 91  0  0  0  0            999 V2000
   -6.3990    2.6715   -3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    1.8513   -2.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

NP0021966
  Mrv2104 05272322283D          

 90 91  0  0  0  0            999 V2000
   -6.3990    2.6715   -3.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1986   -1.9794   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    0.3690    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1804    1.2253    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5740   -0.4777    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3396    0.7470   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189   -1.6723   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7873   -0.8132   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081   -1.3564   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188    1.1582   -3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212    1.6187   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9391    2.4076   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866    0.7335    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    0.6999    3.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.7883    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.7704    3.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.6137    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -1.5364   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -3.8836    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -3.0980    2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -3.9608    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.7873    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.9007    3.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -2.9925    3.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -4.1692    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -4.4985    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -4.4443   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -1.5451   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    0.0722   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3091    2.3612    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1159    1.4255   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 42  3  1  0  0  0  0
 43 33  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 34 86  1  0  0  0  0
 37 87  1  0  0  0  0
 39 88  1  0  0  0  0
 42 89  1  0  0  0  0
 42 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C(=C([H])\C([H])([H])C([H])([H])C2=C([H])C(=O)C([H])=C(N([H])C(=O)C([H])([H])[C@]([H])(OC([H])([H])[H])\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C34H46N2O8/c1-21(2)17-30(38)35-24(5)34(42)44-29-16-11-9-7-8-10-15-27(43-6)20-31(39)36-28-19-26(37)18-25(33(28)41)14-12-13-22(3)32(40)23(29)4/h7-11,13,15,18-19,21,23-24,27,29,32,40H,12,14,16-17,20H2,1-6H3,(H,35,38)(H,36,39)/b8-7+,11-9-,15-10+,22-13+/t23-,24-,27+,29-,32+/s2

> <INCHI_KEY>
JBNJKAJZJDHYFN-BQHYCEGHNA-N

> <FORMULA>
C34H46N2O8

> <MOLECULAR_WEIGHT>
610.748

> <EXACT_MASS>
610.325416449

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.52247351689076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6E,8E,10Z,13S,14R,15S,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2S)-2-(3-methylbutanamido)propanoate

> <JCHEM_LOGP>
3.5885024229999987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.077443398866562

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.486357802667428

> <JCHEM_PKA_STRONGEST_BASIC>
-1.590028100052255

> <JCHEM_POLAR_SURFACE_AREA>
148.1

> <JCHEM_REFRACTIVITY>
173.73660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6E,8E,10Z,13S,14R,15S,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2S)-2-(3-methylbutanamido)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0021966                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.399   2.672  -3.626  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.399   1.851  -2.460  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.449   2.623  -1.246  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.079   3.069  -0.796  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.895   2.596  -1.221  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.620   3.073  -0.731  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.332   3.243   0.568  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.103   3.811   1.063  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.151   3.371   0.876  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.625   2.156   0.120  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.416   1.191   1.031  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.369   0.474   0.210  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.666   0.463   0.621  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.094   0.985   1.645  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.547  -0.298  -0.371  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.236  -1.787  -0.325  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.944  -0.041  -0.021  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.964  -0.142  -0.937  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.785  -0.541  -2.080  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.312   0.263  -0.359  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.478   0.396  -1.350  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.888  -0.939  -1.971  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.218   1.451  -2.426  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.525   0.197   1.834  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.253  -0.192   3.133  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.134  -1.074   1.032  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.515  -0.713  -0.186  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.783  -2.034   1.783  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.129  -3.313   2.232  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.083  -1.740   1.990  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.115  -2.573   2.705  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.709  -3.708   1.854  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.182  -3.265   0.497  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.654  -3.713  -0.651  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.118  -3.216  -1.955  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.741  -3.727  -3.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.980  -2.023  -1.953  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.492  -1.528  -0.819  0.00  0.00           C+0
HETATM   39  N   UNK     0      -6.197  -0.345  -0.849  0.00  0.00           N+0
HETATM   40  C   UNK     0      -6.320   0.549   0.202  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.795   0.446   1.305  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.137   1.773  -0.171  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.325  -2.314   0.450  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.120  -2.259   1.382  0.00  0.00           O+0
HETATM   45  H   UNK     0      -6.332   2.018  -4.501  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.540   3.348  -3.631  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.331   3.242  -3.689  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.069   3.512  -1.417  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.088   3.840  -0.026  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.844   1.837  -1.998  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.872   3.286  -1.492  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.079   3.031   1.330  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.244   4.689   1.695  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.946   3.957   1.337  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.196   1.642  -0.384  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.285   2.511  -0.684  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.958   1.822   1.747  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.371   0.107  -1.374  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.377  -2.188   0.685  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.885  -2.352  -1.002  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.199  -1.979  -0.617  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.120   0.369   0.892  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.180   1.225   0.153  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.574  -0.478   0.408  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.340   0.747  -0.765  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.119  -1.672  -1.192  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.787  -0.813  -2.584  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.108  -1.356  -2.613  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.419   1.158  -3.112  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.121   1.619  -3.023  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.939   2.408  -1.971  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.387   0.734   2.125  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.560   0.700   3.690  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.148  -0.788   2.926  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.603  -0.770   3.798  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.042  -1.614   0.741  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.841  -1.536  -0.584  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.211  -3.884   1.360  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.738  -3.098   2.864  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.798  -3.961   2.804  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.465  -0.787   1.616  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.917  -1.901   3.038  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.693  -2.993   3.626  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.541  -4.169   2.399  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.956  -4.498   1.744  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.855  -4.444  -0.678  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.112  -1.545  -2.916  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.377   0.072  -1.763  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.309   2.361   0.738  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.116   1.426  -0.529  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   42   48                                             
CONECT    4    3    5   49                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   53                                                  
CONECT    9    8   10   54                                                  
CONECT   10    9   11   55   56                                             
CONECT   11   10   12   24   57                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   58                                             
CONECT   16   15   59   60   61                                             
CONECT   17   15   18   62                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   63   64                                             
CONECT   21   20   22   23   65                                             
CONECT   22   21   66   67   68                                             
CONECT   23   21   69   70   71                                             
CONECT   24   11   25   26   72                                             
CONECT   25   24   73   74   75                                             
CONECT   26   24   27   28   76                                             
CONECT   27   26   77                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28   78   79   80                                             
CONECT   30   28   31   81                                                  
CONECT   31   30   32   82   83                                             
CONECT   32   31   33   84   85                                             
CONECT   33   32   34   43                                                  
CONECT   34   33   35   86                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   87                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   88                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    3   89   90                                             
CONECT   43   38   44   33                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  182    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆N₂O₈

Average Mass

610.7480 Da

Monoisotopic Mass

610.32542 Da

IUPAC Name

(5S,6E,8E,10Z,13S,14R,15S,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2S)-2-(3-methylbutanamido)propanoate

Traditional Name

(5S,6E,8E,10Z,13S,14R,15S,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl (2S)-2-(3-methylbutanamido)propanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])\C(=C([H])\C([H])([H])C([H])([H])C2=C([H])C(=O)C([H])=C(N([H])C(=O)C([H])([H])[C@]([H])(OC([H])([H])[H])\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C([H])/C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[H])C2=O)C([H])([H])[H]

InChI Identifier

InChI=1/C34H46N2O8/c1-21(2)17-30(38)35-24(5)34(42)44-29-16-11-9-7-8-10-15-27(43-6)20-31(39)36-28-19-26(37)18-25(33(28)41)14-12-13-22(3)32(40)23(29)4/h7-11,13,15,18-19,21,23-24,27,29,32,40H,12,14,16-17,20H2,1-6H3,(H,35,38)(H,36,39)/b8-7+,11-9-,15-10+,22-13+/t23-,24-,27+,29-,32+/s2

InChI Key

JBNJKAJZJDHYFN-BQHYCEGHNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces collinus	NPAtlas	6833138

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	3.59	ChemAxon
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.74 m³·mol⁻¹	ChemAxon
Polarizability	66.52 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA020963

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 Ansatrienin A3 (NP0021966)

MOL for NP0021966 (Ansatrienin A3)

3D MOL for NP0021966 (Ansatrienin A3)

3D SDF for NP0021966 (Ansatrienin A3)

3D-SDF for NP0021966 (Ansatrienin A3)

PDB for NP0021966 (Ansatrienin A3)

3D PDB for NP0021966 (Ansatrienin A3)

SMILES for NP0021966 (Ansatrienin A3)

INCHI for NP0021966 (Ansatrienin A3)

Structure for NP0021966 (Ansatrienin A3)

3D Structure for NP0021966 (Ansatrienin A3)