NP-MRD: Showing NP-Card for Epoxyisoechinulin A (NP0015840)

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Record Information

Version

2.0

Created at

2021-01-06 00:59:40 UTC

Updated at

2021-07-15 17:21:05 UTC

NP-MRD ID

NP0015840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epoxyisoechinulin A

Provided By

NPAtlas

Description

Epoxyisoechinulin A belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Epoxyisoechinulin A is found in Aspergillus. Based on a literature review very few articles have been published on Epoxyisoechinulin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117233D          

 59 62  0  0  0  0            999 V2000
   -3.6869    4.2285    0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    3.8561    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1119    2.6033   -1.7579 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117233D          

 59 62  0  0  0  0            999 V2000
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   -3.3352   -0.8219    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    0.0147    2.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    4.6300    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    4.1319    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    3.9452    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    1.8945   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    3.3626   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    2.0879   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    4.9083   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    4.0350   -2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    5.1838   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    3.3875   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.0061   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    0.0010   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -2.2017   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -2.6393   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -1.5722    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951   -2.5674    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -3.0672    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -1.3740    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -1.7702   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -2.7657   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -3.4214   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -1.0271    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.4216    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.0560   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -3.9905    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -3.5779    3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -3.1959    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -4.8218    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -2.2727    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 29 30  2  0  0  0  0
 20  6  2  0  0  0  0
 29 22  1  0  0  0  0
 19  8  1  0  0  0  0
 15 13  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  1  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  0  0  0  0
 26 55  1  6  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(C1=C(\C([H])=C2/N([H])C(=O)[C@]([H])(N([H])C2=O)C([H])([H])[H])C2=C([H])C(=C([H])C([H])=C2N1[H])C([H])([H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O3/c1-7-23(3,4)20-16(12-18-22(29)25-13(2)21(28)27-18)15-10-14(8-9-17(15)26-20)11-19-24(5,6)30-19/h7-10,12-13,19,26H,1,11H2,2-6H3,(H,25,29)(H,27,28)/b18-12-/t13-,19+/m1/s1

> <INCHI_KEY>
FEZSGSCOTNYMBN-PDGQHHTCSA-N

> <FORMULA>
C24H29N3O3

> <MOLECULAR_WEIGHT>
407.514

> <EXACT_MASS>
407.220891806

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.90836229670546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,6R)-3-[(5-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)methylidene]-6-methylpiperazine-2,5-dione

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
2.940152814666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.927474708941531

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.508076478335765

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0565164811028622

> <JCHEM_POLAR_SURFACE_AREA>
86.52000000000001

> <JCHEM_REFRACTIVITY>
118.13759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,6R)-3-[(5-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)methylidene]-6-methylpiperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
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    2.0161    1.3132   -2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448    0.2069   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -0.6457   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -1.8629   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.5258    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8744   -0.5315    0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.8574    0.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1910   -2.2161    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933   -2.4818   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.3847   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.7143   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    1.2438   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    0.7849    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.4116    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -1.3221   -0.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -2.6296   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -3.2846   -1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -3.1641    1.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1216   -3.7055    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -2.1165    1.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -0.8219    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    0.0147    2.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    4.6300    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    4.1319    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    3.9452    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    1.8945   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    3.3626   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    2.0879   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    4.9083   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    4.0350   -2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    5.1838   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    3.3875   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.0061   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    0.0010   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -2.2017   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -2.6393   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -1.5722    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951   -2.5674    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -3.0672    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -1.3740    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -1.7702   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -2.7657   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -3.4214   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -1.0271    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.4216    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.0560   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -3.9905    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -3.5779    3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -3.1959    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -4.8218    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -2.2727    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 20  6  2  0
 29 22  1  0
 19  8  1  0
 15 13  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  1
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 21 53  1  0
 23 54  1  0
 26 55  1  6
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  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      -3.687   4.229   0.960  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.522   3.856   0.501  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.335   3.297  -0.875  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.625   2.583  -1.217  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.190   4.413  -1.888  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.164   2.422  -0.962  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.112   2.603  -1.758  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.781   1.607  -1.580  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.016   1.313  -2.120  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.745   0.207  -1.738  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.234  -0.646  -0.784  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.006  -1.863  -0.344  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.907  -1.526   0.826  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.874  -0.532   0.595  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.344  -1.857   0.659  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.191  -2.216   1.849  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.793  -2.482  -0.659  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.009  -0.385  -0.227  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.300   0.714  -0.616  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.926   1.244  -0.238  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.853   0.785   0.755  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.417  -0.412   0.744  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.130  -1.322  -0.286  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.744  -2.630  -0.237  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.846  -3.285  -1.281  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.242  -3.164   1.073  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.122  -3.705   1.921  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.908  -2.116   1.818  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.335  -0.822   1.830  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.582   0.015   2.751  0.00  0.00           O+0
HETATM   31  H   UNK     0      -3.789   4.630   1.961  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.558   4.132   0.326  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.643   3.945   1.118  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.503   1.895  -2.078  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.341   3.363  -1.550  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.092   2.088  -0.341  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.192   4.908  -2.045  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.835   4.035  -2.845  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.545   5.184  -1.430  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.059   3.388  -2.447  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.405   2.006  -2.880  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.727   0.001  -2.188  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.611  -2.202  -1.217  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.282  -2.639  -0.023  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.430  -1.572   1.818  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.495  -2.567   2.651  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.867  -3.067   1.600  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.778  -1.374   2.249  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.649  -1.770  -1.487  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.856  -2.766  -0.603  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.206  -3.421  -0.851  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.574  -1.027   0.524  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.158   1.422   1.611  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.510  -1.056  -1.072  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.944  -3.990   0.822  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.332  -3.578   3.017  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.151  -3.196   1.744  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.012  -4.822   1.792  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.793  -2.273   2.348  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   34   35   36                                             
CONECT    5    3   37   38   39                                             
CONECT    6    3    7   20                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   43   44                                             
CONECT   13   12   14   15   45                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17   13                                             
CONECT   16   15   46   47   48                                             
CONECT   17   15   49   50   51                                             
CONECT   18   11   19   52                                                  
CONECT   19   18   20    8                                                  
CONECT   20   19   21    6                                                  
CONECT   21   20   22   53                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   54                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   55                                             
CONECT   27   26   56   57   58                                             
CONECT   28   26   29   59                                                  
CONECT   29   28   30   22                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
   -3.6869    4.2285    0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    3.8561    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    3.2965   -0.8747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6247    2.5830   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    4.4132   -1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    2.4218   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    2.6033   -1.7579 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    1.6071   -1.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    1.3132   -2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448    0.2069   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -0.6457   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -1.8629   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.5258    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8744   -0.5315    0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.8574    0.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1910   -2.2161    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933   -2.4818   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.3847   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.7143   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    1.2438   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    0.7849    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.4116    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -1.3221   -0.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -2.6296   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -3.2846   -1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -3.1641    1.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1216   -3.7055    1.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -2.1165    1.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -0.8219    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    0.0147    2.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    4.6300    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    4.1319    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    3.9452    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    1.8945   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    3.3626   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    2.0879   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    4.9083   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    4.0350   -2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    5.1838   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    3.3875   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.0061   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    0.0010   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -2.2017   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -2.6393   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -1.5722    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951   -2.5674    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -3.0672    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -1.3740    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -1.7702   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -2.7657   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -3.4214   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -1.0271    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.4216    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.0560   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9436   -3.9905    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -3.5779    3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -3.1959    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -4.8218    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -2.2727    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 20  6  2  0
 29 22  1  0
 19  8  1  0
 15 13  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  1
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 21 53  1  0
 23 54  1  0
 26 55  1  6
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₂₉N₃O₃

Average Mass

407.5140 Da

Monoisotopic Mass

407.22089 Da

IUPAC Name

(3Z,6R)-3-[(5-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)methylidene]-6-methylpiperazine-2,5-dione

Traditional Name

(3Z,6R)-3-[(5-{[(2S)-3,3-dimethyloxiran-2-yl]methyl}-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)methylidene]-6-methylpiperazine-2,5-dione

CAS Registry Number

Not Available

SMILES

CC1NC(=O)\C(NC1=O)=C\C1=C(NC2=C1C=C(CC1OC1(C)C)C=C2)C(C)(C)C=C

InChI Identifier

InChI=1S/C24H29N3O3/c1-7-23(3,4)20-16(12-18-22(29)25-13(2)21(28)27-18)15-10-14(8-9-17(15)26-20)11-19-24(5,6)30-19/h7-10,12-13,19,26H,1,11H2,2-6H3,(H,25,29)(H,27,28)/b18-12-

InChI Key

FEZSGSCOTNYMBN-PDGQHHTCSA-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
Aspergillus	NPAtlas	27756151

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Oxirane
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.1	ALOGPS
logP	2.94	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.14 m³·mol⁻¹	ChemAxon
Polarizability	45.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024498

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

61708434

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Epoxyisoechinulin A (NP0015840)

MOL for NP0015840 (Epoxyisoechinulin A)

3D MOL for NP0015840 (Epoxyisoechinulin A)

3D SDF for NP0015840 (Epoxyisoechinulin A)

3D-SDF for NP0015840 (Epoxyisoechinulin A)

PDB for NP0015840 (Epoxyisoechinulin A)

3D PDB for NP0015840 (Epoxyisoechinulin A)

SMILES for NP0015840 (Epoxyisoechinulin A)

INCHI for NP0015840 (Epoxyisoechinulin A)

Structure for NP0015840 (Epoxyisoechinulin A)

3D Structure for NP0015840 (Epoxyisoechinulin A)