Np mrd loader

Showing NP-Card for Stachybocin E (NP0012297)

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Record Information
Version2.0
Created at2021-01-05 21:43:21 UTC
Updated at2021-07-15 17:11:23 UTC
NP-MRD IDNP0012297
Secondary Accession NumbersNone
Natural Product Identification
Common NameStachybocin E
Provided ByNPAtlasNPAtlas Logo
Description Stachybocin E is found in Stachybotrys. Based on a literature review very few articles have been published on Stachybocin E.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012297 (Stachybocin E)


  Mrv1652307012121593D          

128137  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0012297 (Stachybocin E)

     RDKit          3D

128137  0  0  0  0  0  0  0  0999 V2000
   -7.2647    1.6878    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126    1.4278    0.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9124    1.7094   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6332    0.4507   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3021   -0.6190    0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2660   -1.7681    0.1260 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0012297 (Stachybocin E)


  Mrv1652307012121593D          

128137  0  0  0  0            999 V2000
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    5.3710   -0.5589    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5348   -1.1756   -0.2921 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0721   -1.2441   -1.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5957   -2.5614    0.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2223   -2.6485    1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8882   -3.2889   -0.0476 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0392   -2.3463   -0.3151 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8199   -1.1380    0.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0864   -0.4246    0.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8059   -1.2912    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372   -0.3187   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346    0.9003    1.5232 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6401    1.0605    2.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149    0.9467    2.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3865    0.7853    0.9374 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7257   -0.3227   -0.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1522    0.3704   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    3.0765   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    3.9058   -1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    1.4325   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294    1.8994   -1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8638    2.7317    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4103    1.0354    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439    1.6147    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736    2.1940   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0032    2.4756   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4903    2.0663    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4509    0.2501   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7298    0.6901   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3641   -0.1390    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5341   -1.4747   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8130   -2.4310   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2476   -3.2236   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2984   -0.4280    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2029   -1.9900    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1017   -0.6383   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341   -3.8186    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8242   -2.2665    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8570   -3.7854    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4412   -2.9549    2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5027   -1.9948    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8146   -0.8982    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2141   -2.0670   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722   -2.2102   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -3.1693   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318    1.0874   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892   -0.6169   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211    1.2259   -4.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    1.8876   -3.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2596    0.1268    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    0.8908    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6356    2.1194    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    3.7074    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7259    4.8617    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    4.0399    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.4805    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    1.2730    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    2.2704   -3.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -0.4743   -4.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -2.1626   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623   -1.3497   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -3.1578   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472   -3.1727    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1196   -1.6671    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1476   -3.8887    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0453   -2.1397   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802   -2.8656   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4169   -1.5254    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2844    0.7480   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6900   -0.8973   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C([H])([H])[C@@]1(O3)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]13C([H])([H])[H])C([H])([H])N(C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C2=C([H])C(O[H])=C3C(O[C@]4(C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]43C([H])([H])[H])=C2C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H68N2O8/c1-27-11-13-37-45(3,4)39(55)15-17-47(37,7)49(27)23-31-35(53)21-29-33(41(31)59-49)25-51(43(29)57)19-9-10-20-52-26-34-30(44(52)58)22-36(54)32-24-50(60-42(32)34)28(2)12-14-38-46(5,6)40(56)16-18-48(38,50)8/h21-22,27-28,37-40,53-56H,9-20,23-26H2,1-8H3/t27-,28-,37+,38+,39-,40-,47+,48+,49-,50-/m1/s1

> <INCHI_KEY>
QNKOXDNLJADOFO-UDHJRDDHSA-N

> <FORMULA>
C50H68N2O8

> <MOLECULAR_WEIGHT>
825.1

> <EXACT_MASS>
824.497567158

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
94.29038681405163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,2'R,4'aS,6'R,8'aS)-7-{4-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]butyl}-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-6-one

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
7.407375232666667

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.246177201035096

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.644118615560844

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4329154019764915

> <JCHEM_POLAR_SURFACE_AREA>
140.0

> <JCHEM_REFRACTIVITY>
231.48260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'R,4'aS,6'R,8'aS)-7-{4-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]butyl}-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-6-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012297 (Stachybocin E)

     RDKit          3D

128137  0  0  0  0  0  0  0  0999 V2000
   -7.2647    1.6878    1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126    1.4278    0.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9124    1.7094   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6332    0.4507   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3021   -0.6190    0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2660   -1.7681    0.1260 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6989   -2.2373   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5355   -1.1727    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8031   -2.8648    1.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7057   -3.0832    2.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4355   -2.8553    1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012297 (Stachybocin E)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.265   1.688   1.514  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.513   1.428   0.051  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.912   1.709  -0.403  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.633   0.451  -0.903  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.302  -0.619   0.060  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.266  -1.768   0.126  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.699  -2.237  -1.257  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.536  -1.173   0.759  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.803  -2.865   1.006  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.706  -3.083   2.081  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.435  -2.855   1.535  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.553  -1.696   1.249  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.872  -1.062  -0.099  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.681  -2.172  -1.104  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.985   0.095  -0.428  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.633   0.228  -1.868  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.234   0.637  -1.904  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.455   1.165  -2.911  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.951   1.420  -4.188  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.124   1.475  -2.708  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.626   1.224  -1.444  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.377   0.703  -0.432  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.728   0.391  -0.646  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.725  -0.139   0.170  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.570   0.541   0.797  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.231   1.035   0.442  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.132   1.053   1.437  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.106   2.291   2.229  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.265   3.527   1.545  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.662   3.804   1.176  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.452   2.989   0.347  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.383   1.964   0.799  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.915   1.344  -0.437  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.433   2.053  -1.526  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.816   1.693  -2.805  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.680   0.621  -2.984  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.039   0.291  -4.272  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.166  -0.092  -1.922  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.774   0.282  -0.652  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.371  -0.559   0.293  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.535  -1.176  -0.292  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.072  -1.244  -1.734  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.596  -2.561   0.254  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.222  -2.648   1.715  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.888  -3.289  -0.048  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.039  -2.346  -0.315  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.820  -1.138   0.552  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.086  -0.425   0.862  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.806  -1.291   1.913  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.037  -0.319  -0.305  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.835   0.900   1.523  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.640   1.061   2.677  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.415   0.947   2.006  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.386   0.785   0.937  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.726  -0.323  -0.058  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.152   0.370  -1.329  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.532   3.076  -1.064  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.922   3.906  -1.769  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.272   1.433  -0.891  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.329   1.899  -1.559  0.00  0.00           O+0
HETATM   61  H   UNK     0      -6.864   2.732   1.690  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.410   1.035   1.862  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.144   1.615   2.152  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.874   2.194  -0.492  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.003   2.476  -1.174  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.490   2.066   0.480  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.451   0.250  -1.956  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.730   0.690  -0.804  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.364  -0.139   1.086  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.534  -1.475  -2.037  0.00  0.00           H+0
HETATM   71  H   UNK     0     -11.813  -2.431  -1.285  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.248  -3.224  -1.516  0.00  0.00           H+0
HETATM   73  H   UNK     0     -11.298  -0.428   1.517  0.00  0.00           H+0
HETATM   74  H   UNK     0     -12.203  -1.990   1.099  0.00  0.00           H+0
HETATM   75  H   UNK     0     -12.102  -0.638  -0.057  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.934  -3.819   0.403  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.824  -2.267   2.618  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.857  -3.785   1.244  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.441  -2.955   2.667  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.503  -1.995   1.332  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.815  -0.898   2.007  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.214  -2.067  -2.039  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.572  -2.210  -1.307  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.912  -3.169  -0.691  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.232   1.087  -2.290  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.889  -0.617  -2.521  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.921   1.226  -4.435  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.468   1.888  -3.451  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.942   1.161   1.647  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.430  -0.519   1.097  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.260   0.127   2.044  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.788   0.891   0.848  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.133   2.378   2.734  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.636   2.119   3.069  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.370   3.707   0.609  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.064   4.388   2.235  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.726   4.862   0.700  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.267   4.040   2.148  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.251   2.481   1.329  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.942   1.273   1.503  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.419   2.270  -3.626  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.660  -0.474  -4.454  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.422  -2.163  -1.846  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.862  -1.350  -2.469  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.801  -3.158  -0.291  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.247  -3.173   1.887  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.976  -3.304   2.244  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.120  -1.667   2.204  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.825  -3.991  -0.881  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.148  -3.889   0.858  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.045  -2.140  -1.389  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.980  -2.866  -0.016  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.417  -1.525   1.533  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.298  -2.135   1.381  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.073  -1.702   2.630  0.00  0.00           H+0
HETATM  116  H   UNK     0      11.600  -0.731   2.412  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.284   0.748  -0.569  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.690  -0.897  -1.197  0.00  0.00           H+0
HETATM  119  H   UNK     0      12.050  -0.763  -0.073  0.00  0.00           H+0
HETATM  120  H   UNK     0      10.108   1.770   0.881  0.00  0.00           H+0
HETATM  121  H   UNK     0      11.557   1.307   2.366  0.00  0.00           H+0
HETATM  122  H   UNK     0       8.250   1.948   2.471  0.00  0.00           H+0
HETATM  123  H   UNK     0       8.318   0.215   2.834  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.407   0.593   1.429  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.271   1.773   0.428  0.00  0.00           H+0
HETATM  126  H   UNK     0       8.985   1.109  -1.124  0.00  0.00           H+0
HETATM  127  H   UNK     0       8.552  -0.293  -2.099  0.00  0.00           H+0
HETATM  128  H   UNK     0       7.319   1.028  -1.661  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   15   64                                             
CONECT    3    2    4   65   66                                             
CONECT    4    3    5   67   68                                             
CONECT    5    4    6   13   69                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   70   71   72                                             
CONECT    8    6   73   74   75                                             
CONECT    9    6   10   11   76                                             
CONECT   10    9   77                                                       
CONECT   11    9   12   78   79                                             
CONECT   12   11   13   80   81                                             
CONECT   13   12   14   15    5                                             
CONECT   14   13   82   83   84                                             
CONECT   15   13   16    2   24                                             
CONECT   16   15   17   85   86                                             
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   87                                                       
CONECT   20   18   21   88                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24   17                                                  
CONECT   24   23   15                                                       
CONECT   25   22   26   89   90                                             
CONECT   26   25   27   59                                                  
CONECT   27   26   28   91   92                                             
CONECT   28   27   29   93   94                                             
CONECT   29   28   30   95   96                                             
CONECT   30   29   31   97   98                                             
CONECT   31   30   32   57                                                  
CONECT   32   31   33   99  100                                             
CONECT   33   32   34   39                                                  
CONECT   34   33   35   57                                                  
CONECT   35   34   36  101                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36  102                                                       
CONECT   38   36   39   42                                                  
CONECT   39   38   40   33                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   55                                             
CONECT   42   41   38  103  104                                             
CONECT   43   41   44   45  105                                             
CONECT   44   43  106  107  108                                             
CONECT   45   43   46  109  110                                             
CONECT   46   45   47  111  112                                             
CONECT   47   46   48   55  113                                             
CONECT   48   47   49   50   51                                             
CONECT   49   48  114  115  116                                             
CONECT   50   48  117  118  119                                             
CONECT   51   48   52   53  120                                             
CONECT   52   51  121                                                       
CONECT   53   51   54  122  123                                             
CONECT   54   53   55  124  125                                             
CONECT   55   54   56   41   47                                             
CONECT   56   55  126  127  128                                             
CONECT   57   34   58   31                                                  
CONECT   58   57                                                            
CONECT   59   26   60   21                                                  
CONECT   60   59                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   12                                                            
CONECT   82   14                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   16                                                            
CONECT   86   16                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   35                                                            
CONECT  102   37                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   54                                                            
CONECT  126   56                                                            
CONECT  127   56                                                            
CONECT  128   56                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  274    0
END
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3D PDB for NP0012297 (Stachybocin E)

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SMILES for NP0012297 (Stachybocin E)
[H]OC1=C([H])C2=C(C3=C1C([H])([H])[C@@]1(O3)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]13C([H])([H])[H])C([H])([H])N(C2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)C2=C([H])C(O[H])=C3C(O[C@]4(C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]43C([H])([H])[H])=C2C1([H])[H]
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INCHI for NP0012297 (Stachybocin E)
InChI=1S/C50H68N2O8/c1-27-11-13-37-45(3,4)39(55)15-17-47(37,7)49(27)23-31-35(53)21-29-33(41(31)59-49)25-51(43(29)57)19-9-10-20-52-26-34-30(44(52)58)22-36(54)32-24-50(60-42(32)34)28(2)12-14-38-46(5,6)40(56)16-18-48(38,50)8/h21-22,27-28,37-40,53-56H,9-20,23-26H2,1-8H3/t27-,28-,37+,38+,39-,40-,47+,48+,49-,50-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC50H68N2O8
Average Mass825.1000 Da
Monoisotopic Mass824.49757 Da
IUPAC Name(2R,2'R,4'aS,6'R,8'aS)-7-{4-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]butyl}-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-6-one
Traditional Name(2R,2'R,4'aS,6'R,8'aS)-7-{4-[(2R,2'R,4'aS,6'R,8'aS)-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl]butyl}-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-6-one
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]11CC2=C(O)C=C3C(=O)N(CCCCN4CC5=C6O[C@]7(CC6=C(O)C=C5C4=O)[C@H](C)CC[C@H]4C(C)(C)[C@H](O)CC[C@]74C)CC3=C2O1
InChI Identifier
InChI=1S/C50H68N2O8/c1-27-11-13-37-45(3,4)39(55)15-17-47(37,7)49(27)23-31-35(53)21-29-33(41(31)59-49)25-51(43(29)57)19-9-10-20-52-26-34-30(44(52)58)22-36(54)32-24-50(60-42(32)34)28(2)12-14-38-46(5,6)40(56)16-18-48(38,50)8/h21-22,27-28,37-40,53-56H,9-20,23-26H2,1-8H3/t27-,28-,37+,38+,39-,40-,47+,48+,49-,50-/m1/s1
InChI KeyQNKOXDNLJADOFO-UDHJRDDHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StachybotrysNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.56ALOGPS
logP7.41ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)8.64ChemAxon
pKa (Strongest Basic)-0.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area140 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity231.48 m³·mol⁻¹ChemAxon
Polarizability94.29 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA000075  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30771440  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76317190  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References