NP-MRD: Showing NP-Card for Pretrichodermamide A (NP0014779)

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Record Information

Version

2.0

Created at

2021-01-05 23:51:17 UTC

Updated at

2021-07-15 17:18:11 UTC

NP-MRD ID

NP0014779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pretrichodermamide A

Provided By

NPAtlas

Description

Pretrichodermamide A is found in Trichoderma. Pretrichodermamide A was first documented in 2015 (PMID: 26439145).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120063D          

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   -3.5591   -1.6809   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -1.8337    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    1.1871    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.2462   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -1.9103   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    3.0034    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851    2.1704    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164    2.6494   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    0.4452   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -0.7883    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -2.5195   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    2.6986   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    2.6457    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1723    2.8259   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755    1.6133    1.2524 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31  3  1  0  0  0  0
 19  7  1  0  0  0  0
 16 10  1  0  0  0  0
 21 10  1  0  0  0  0
 27 12  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  6  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  1  0  0  0
 19 44  1  6  0  0  0
 20 45  1  0  0  0  0
 23 46  1  6  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  1  0  0  0
 28 51  1  0  0  0  0
 30 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C([H])=C1[C@]1([H])SS[C@]23N(O[C@@]4([H])[C@]([H])(O[H])C([H])=C([H])[C@@]([H])(O[H])[C@@]4(O[H])C2([H])[H])C(=O)[C@]1([H])N([H])C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O9S2/c1-29-10-5-3-8(13(25)14(10)30-2)15-12-17(26)22-20(33-32-15,18(27)21-12)7-19(28)11(24)6-4-9(23)16(19)31-22/h3-6,9,11-12,15-16,23-25,28H,7H2,1-2H3,(H,21,27)/t9-,11-,12-,15+,16+,19+,20-/m1/s1

> <INCHI_KEY>
PPQRKKLHNNMQJV-USKGTWDOSA-N

> <FORMULA>
C20H22N2O9S2

> <MOLECULAR_WEIGHT>
498.52

> <EXACT_MASS>
498.076672644

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.585739450517465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,7R,8S,12S,13S)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0^{1,10}.0^{3,8}]heptadec-5-ene-11,16-dione

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.2832016469999998

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.423971123498582

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.561315238476636

> <JCHEM_PKA_STRONGEST_BASIC>
-3.387878502190463

> <JCHEM_POLAR_SURFACE_AREA>
158.01999999999998

> <JCHEM_REFRACTIVITY>
117.18979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,7R,8S,12S,13S)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0^{1,10}.0^{3,8}]heptadec-5-ene-11,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 59  0  0  0  0  0  0  0  0999 V2000
    7.2080   -2.1050    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.3401    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -0.8935    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -1.5974    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -1.0528    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    0.1867   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.8662   -0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5301    0.9840    1.2705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -0.4207    1.6253 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -0.8209    0.1025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2346   -1.4000    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403   -0.4066    0.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4757   -0.8230    2.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.9916    0.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0458    1.2631   -0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    0.4445   -0.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.8281   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    1.7075   -2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.1338   -1.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1999   -1.2783   -1.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -1.7867   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -2.9715   -0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.9976    0.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6898    1.8044    1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.8074   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    0.5780   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205   -0.5649    0.0303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4710   -1.6896   -0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    0.9181   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    2.1669   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    0.3784   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    1.0976   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    2.0488    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822   -1.5889    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -3.0168    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -2.5406    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -2.5734    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.6287    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    1.9117   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -2.3672    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -1.6809   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -1.8337    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    1.1871    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.2462   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -1.9103   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    3.0034    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851    2.1704    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164    2.6494   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    0.4452   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -0.7883    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -2.5195   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    2.6986   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    2.6457    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1723    2.8259   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755    1.6133    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 31  3  1  0
 19  7  1  0
 16 10  1  0
 21 10  1  0
 27 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  6
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  1
 19 44  1  6
 20 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  1
 28 51  1  0
 30 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.208  -2.105   1.041  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.235  -1.340   0.636  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.037  -0.894   0.370  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.871  -1.597   0.642  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.643  -1.053   0.329  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.562   0.187  -0.249  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.277   0.866  -0.428  0.00  0.00           C+0
HETATM    8  S   UNK     0       0.530   0.984   1.270  0.00  0.00           S+0
HETATM    9  S   UNK     0      -0.984  -0.421   1.625  0.00  0.00           S+0
HETATM   10  C   UNK     0      -1.882  -0.821   0.103  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.235  -1.400   0.262  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.240  -0.407   0.802  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.476  -0.823   2.131  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.695   0.992   0.791  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.046   1.263  -0.430  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.996   0.445  -0.604  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.948   0.828  -1.476  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.059   1.708  -2.354  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.369   0.134  -1.324  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.200  -1.278  -1.172  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.004  -1.787  -0.615  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.311  -2.971  -0.720  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.860   1.998   0.835  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.690   1.804   1.911  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.569   1.807  -0.484  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.864   0.578  -0.831  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.521  -0.565   0.030  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.471  -1.690  -0.808  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.712   0.918  -0.536  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.667   2.167  -1.128  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.918   0.378  -0.229  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.071   1.098  -0.519  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.534   2.049   0.397  0.00  0.00           C+0
HETATM   34  H   UNK     0       7.982  -1.589   1.728  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.914  -3.017   1.658  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.816  -2.541   0.187  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.889  -2.573   1.108  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.742  -1.629   0.598  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.350   1.912  -0.735  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.275  -2.367   0.795  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.559  -1.681  -0.796  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.506  -1.834   2.073  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.078   1.187   1.673  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.836   0.246  -2.371  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.994  -1.910  -1.506  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.402   3.003   0.798  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.285   2.170   2.716  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.816   2.649  -1.106  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.381   0.445  -1.794  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.364  -0.788   0.733  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.681  -2.519  -0.328  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.914   2.699  -1.438  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.679   2.646   0.836  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.172   2.826  -0.098  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.075   1.613   1.252  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   19   39                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16   21                                             
CONECT   11   10   12   40   41                                             
CONECT   12   11   13   14   27                                             
CONECT   13   12   42                                                       
CONECT   14   12   15   23   43                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   10                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20    7   44                                             
CONECT   20   19   21   45                                                  
CONECT   21   20   22   10                                                  
CONECT   22   21                                                            
CONECT   23   14   24   25   46                                             
CONECT   24   23   47                                                       
CONECT   25   23   26   48                                                  
CONECT   26   25   27   49                                                  
CONECT   27   26   28   12   50                                             
CONECT   28   27   51                                                       
CONECT   29    6   30   31                                                  
CONECT   30   29   52                                                       
CONECT   31   29   32    3                                                  
CONECT   32   31   33                                                       
CONECT   33   32   53   54   55                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   30                                                            
CONECT   53   33                                                            
CONECT   54   33                                                            
CONECT   55   33                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

RDKit          3D

55 59  0  0  0  0  0  0  0  0999 V2000
    7.2080   -2.1050    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.3401    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -0.8935    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -1.5974    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -1.0528    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    0.1867   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.8662   -0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5301    0.9840    1.2705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -0.4207    1.6253 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -0.8209    0.1025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2346   -1.4000    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403   -0.4066    0.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4757   -0.8230    2.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.9916    0.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0458    1.2631   -0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    0.4445   -0.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    0.8281   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    1.7075   -2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.1338   -1.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1999   -1.2783   -1.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -1.7867   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -2.9715   -0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    1.9976    0.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6898    1.8044    1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.8074   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    0.5780   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5205   -0.5649    0.0303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4710   -1.6896   -0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    0.9181   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    2.1669   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    0.3784   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    1.0976   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    2.0488    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822   -1.5889    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -3.0168    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157   -2.5406    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -2.5734    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.6287    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    1.9117   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -2.3672    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -1.6809   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -1.8337    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    1.1871    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.2462   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -1.9103   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    3.0034    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851    2.1704    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164    2.6494   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    0.4452   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -0.7883    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -2.5195   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    2.6986   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    2.6457    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1723    2.8259   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755    1.6133    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 31  3  1  0
 19  7  1  0
 16 10  1  0
 21 10  1  0
 27 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  6
 11 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  1
 19 44  1  6
 20 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  1
 28 51  1  0
 30 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂N₂O₉S₂

Average Mass

498.5200 Da

Monoisotopic Mass

498.07667 Da

IUPAC Name

(1R,3S,4R,7R,8S,12S,13S)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0^{1,10}.0^{3,8}]heptadec-5-ene-11,16-dione

Traditional Name

(1R,3S,4R,7R,8S,12S,13S)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0^{1,10}.0^{3,8}]heptadec-5-ene-11,16-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C(C=C1)C1SS[C@]23C[C@]4(O)[C@H](O)C=C[C@@H](O)[C@@H]4ON2C(=O)[C@@H]1NC3=O

InChI Identifier

InChI=1S/C20H22N2O9S2/c1-29-10-5-3-8(13(25)14(10)30-2)15-12-17(26)22-20(33-32-15,18(27)21-12)7-19(28)11(24)6-4-9(23)16(19)31-22/h3-6,9,11-12,15-16,23-25,28H,7H2,1-2H3,(H,21,27)/t9-,11-,12-,15?,16+,19+,20+/m1/s1

InChI Key

PPQRKKLHNNMQJV-USKGTWDOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma	NPAtlas	26439145

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	0.16	ALOGPS
logP	-0.28	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.02 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.19 m³·mol⁻¹	ChemAxon
Polarizability	47.59 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Yamazaki H, Rotinsulu H, Narita R, Takahashi R, Namikoshi M: Induced Production of Halogenated Epidithiodiketopiperazines by a Marine-Derived Trichoderma cf. brevicompactum with Sodium Halides. J Nat Prod. 2015 Oct 23;78(10):2319-21. doi: 10.1021/acs.jnatprod.5b00669. Epub 2015 Oct 6. [PubMed:26439145 ]

Showing NP-Card for Pretrichodermamide A (NP0014779)

MOL for NP0014779 (Pretrichodermamide A)

3D MOL for NP0014779 (Pretrichodermamide A)

3D SDF for NP0014779 (Pretrichodermamide A)

3D-SDF for NP0014779 (Pretrichodermamide A)

PDB for NP0014779 (Pretrichodermamide A)

3D PDB for NP0014779 (Pretrichodermamide A)

SMILES for NP0014779 (Pretrichodermamide A)

INCHI for NP0014779 (Pretrichodermamide A)

Structure for NP0014779 (Pretrichodermamide A)

3D Structure for NP0014779 (Pretrichodermamide A)