NP-MRD: Showing NP-Card for Sclerotiotide F (NP0009237)

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Record Information

Version

2.0

Created at

2020-12-09 06:39:04 UTC

Updated at

2021-07-15 17:02:41 UTC

NP-MRD ID

NP0009237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sclerotiotide F

Provided By

NPAtlas

Description

Sclerotiotide F is found in Aspergillus, Aspergillus insulicola and Aspergillus sclerotiorum. Sclerotiotide F was first documented in 2012 (PMID: 22368725). Based on a literature review very few articles have been published on SCLEROTIOTIDE F (PMID: 33114712).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106333D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106333D          

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    5.8832    1.3167    2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    1.7389    3.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    1.6524    4.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.4007   -1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6806    1.8530   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8122    1.2659    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1754    0.4161    3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -1.0969    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -0.8373    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.1885    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016   -1.0029    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128    0.4709    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -1.7280   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049    0.1171   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457    0.9629    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    0.9136   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.2529   -3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.6201   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -3.7101   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   -3.3374   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.6672   -3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -2.3470   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.2484   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.1484   -3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.0478   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.3901   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.5473    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840    1.7484    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    0.9209    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035    2.1215    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    1.8145    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    2.7467   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.8743   -1.7173 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29  4  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  6  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  6  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  1  0  0  0
 10 43  1  0  0  0  0
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 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  6  0  0  0
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 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009237

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N4O5/c1-14(2)18-21(30)24(4)15(3)19(28)22-12-9-10-16(20(29)25(18)5)23-17(27)11-7-6-8-13-26/h6-8,11,13-16,18H,9-10,12H2,1-5H3,(H,22,28)(H,23,27)/b8-6+,11-7+/t15-,16-,18-/m0/s1

> <INCHI_KEY>
KPPYRCDQUDIYQD-CAYKZORVSA-N

> <FORMULA>
C21H32N4O5

> <MOLECULAR_WEIGHT>
420.51

> <EXACT_MASS>
420.237270146

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.678705058318116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-6-oxo-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-(propan-2-yl)-1,4,7-triazacyclododecan-9-yl]hexa-2,4-dienamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.4813015856666671

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.266854267411006

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.35518083819538

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41602037170862205

> <JCHEM_POLAR_SURFACE_AREA>
115.89

> <JCHEM_REFRACTIVITY>
114.19269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-N-[(3S,6S,9S)-6-isopropyl-3,4,7-trimethyl-2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]-6-oxohexa-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
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   -0.1098    0.8131    1.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2935   -0.7723    0.6854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -0.5791    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -0.9508   -0.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8591    0.3382   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -1.3317   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -1.3130   -2.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -1.7161   -2.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -2.6335   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -2.4197   -2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.8589   -2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.3620   -2.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2660    0.0459   -1.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.5739   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.6774   -2.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.9920   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    0.9307    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    1.3702    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832    1.3167    2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    1.7389    3.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    1.6524    4.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.4007   -1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.9122   -2.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.6745   -0.6787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    1.8530   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    1.3746    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    2.8048    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    2.0663    3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    1.2659    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.1623    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.4161    3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -1.0969    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -0.8373    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.1885    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016   -1.0029    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128    0.4709    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -1.7280   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049    0.1171   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457    0.9629    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    0.9136   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.2529   -3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.6201   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -3.7101   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   -3.3374   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.6672   -3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -2.3470   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.2484   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.1484   -3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.0478   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.3901   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.5473    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840    1.7484    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    0.9209    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035    2.1215    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    1.8145    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    2.7467   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.8743   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 17 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  1
 10 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  6
 18 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  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      -1.025   1.845   2.203  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.110   0.813   1.652  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.339  -0.071   2.797  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.761  -0.038   0.536  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.944  -0.736   1.026  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.655  -1.514   2.032  0.00  0.00           O+0
HETATM    7  N   UNK     0      -3.293  -0.772   0.685  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.199  -0.579   1.870  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.018  -0.951  -0.500  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.859   0.338  -0.655  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.557  -1.332  -1.781  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.552  -1.313  -2.642  0.00  0.00           O+0
HETATM   13  N   UNK     0      -2.375  -1.716  -2.391  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.350  -2.634  -1.982  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.084  -2.420  -2.807  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.053  -1.859  -2.030  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.149  -0.362  -2.050  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.266   0.046  -1.223  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.479   0.574  -1.728  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.547   0.677  -2.991  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.613   0.992  -0.936  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.649   0.931   0.374  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.832   1.370   1.141  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.883   1.317   2.452  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.026   1.739   3.236  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.981   1.652   4.482  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.075   0.401  -1.876  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.605   0.912  -2.936  0.00  0.00           O+0
HETATM   29  N   UNK     0      -0.794   0.675  -0.679  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.681   1.853  -0.702  0.00  0.00           C+0
HETATM   31  H   UNK     0      -2.026   1.375   2.347  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.043   2.805   1.697  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.680   2.066   3.257  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.812   1.266   1.231  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.486  -0.162   3.533  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.175   0.416   3.340  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.601  -1.097   2.467  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.031  -0.837   0.395  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.801  -1.188   2.736  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.202  -1.003   1.698  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.313   0.471   2.123  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.829  -1.728  -0.250  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.905   0.117  -0.908  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.846   0.963   0.231  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.357   0.914  -1.488  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.190  -1.253  -3.344  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.065  -2.620  -0.937  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.648  -3.710  -2.178  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.201  -3.337  -3.388  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.326  -1.667  -3.616  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.101  -2.347  -1.061  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.989  -2.248  -2.547  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.527  -0.148  -3.106  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.197  -0.048  -0.194  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.517   1.390  -1.432  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.785   0.547   0.894  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.684   1.748   0.600  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.980   0.921   2.938  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.904   2.122   2.761  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.463   1.815   0.036  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.030   2.747  -0.695  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.176   1.874  -1.717  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4   34                                             
CONECT    3    2   35   36   37                                             
CONECT    4    2    5   29   38                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7   39   40   41                                             
CONECT    9    7   10   11   42                                             
CONECT   10    9   43   44   45                                             
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   46                                                  
CONECT   14   13   15   47   48                                             
CONECT   15   14   16   49   50                                             
CONECT   16   15   17   51   52                                             
CONECT   17   16   18   27   53                                             
CONECT   18   17   19   54                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   55                                                  
CONECT   22   21   23   56                                                  
CONECT   23   22   24   57                                                  
CONECT   24   23   25   58                                                  
CONECT   25   24   26   59                                                  
CONECT   26   25                                                            
CONECT   27   17   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30    4                                                  
CONECT   30   29   60   61   62                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END

RDKit          3D

62 62  0  0  0  0  0  0  0  0999 V2000
   -1.0248    1.8455    2.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.8131    1.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3392   -0.0711    2.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -0.0378    0.5363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9436   -0.7355    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -1.5144    2.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.7723    0.6854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -0.5791    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -0.9508   -0.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8591    0.3382   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -1.3317   -1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -1.3130   -2.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -1.7161   -2.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -2.6335   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -2.4197   -2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.8589   -2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.3620   -2.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2660    0.0459   -1.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.5739   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.6774   -2.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.9920   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    0.9307    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    1.3702    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832    1.3167    2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    1.7389    3.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    1.6524    4.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.4007   -1.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.9122   -2.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.6745   -0.6787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    1.8530   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    1.3746    2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    2.8048    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    2.0663    3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    1.2659    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.1623    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.4161    3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -1.0969    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -0.8373    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.1885    2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016   -1.0029    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128    0.4709    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -1.7280   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049    0.1171   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457    0.9629    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    0.9136   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.2529   -3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.6201   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -3.7101   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006   -3.3374   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.6672   -3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -2.3470   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.2484   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268   -0.1484   -3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.0478   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.3901   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.5473    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840    1.7484    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    0.9209    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035    2.1215    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631    1.8145    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    2.7467   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757    1.8743   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 17 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29  4  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  6
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  1
 10 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  6
 18 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E)-N-[(3S,6S,9S)-2-Hydroxy-3,4,7-trimethyl-5,8-dioxo-6-(propan-2-yl)-1,4,7-triazacyclododec-1-en-9-yl]-6-oxohexa-2,4-dienimidate	Generator

Chemical Formula

C₂₁H₃₂N₄O₅

Average Mass

420.5100 Da

Monoisotopic Mass

420.23727 Da

IUPAC Name

(2E,4E)-6-oxo-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-(propan-2-yl)-1,4,7-triazacyclododecan-9-yl]hexa-2,4-dienamide

Traditional Name

(2E,4E)-N-[(3S,6S,9S)-6-isopropyl-3,4,7-trimethyl-2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]-6-oxohexa-2,4-dienamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N(C)C(=O)[C@H](CCCNC(=O)[C@H](C)N(C)C1=O)NC(=O)\C=C\C=C\C=O

InChI Identifier

InChI=1S/C21H32N4O5/c1-14(2)18-21(30)24(4)15(3)19(28)22-12-9-10-16(20(29)25(18)5)23-17(27)11-7-6-8-13-26/h6-8,11,13-16,18H,9-10,12H2,1-5H3,(H,22,28)(H,23,27)/b8-6+,11-7+/t15-,16-,18-/m0/s1

InChI Key

KPPYRCDQUDIYQD-CAYKZORVSA-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	20503985
Aspergillus insulicola	LOTUS Database	35616633
Aspergillus sclerotiorum	LOTUS Database	35616633

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	1.03	ALOGPS
logP	-0.48	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	13.36	ChemAxon
pKa (Strongest Basic)	-0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.19 m³·mol⁻¹	ChemAxon
Polarizability	44.68 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA014073

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25060668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46850006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu QX, Jin XJ, Draskovic M, Crews MS, Tenney K, Valeriote FA, Yao XJ, Crews P: Unraveling the Numerous Biosynthetic Products of the Marine Sediment-Derived Fungus, Aspergillus insulicola. Phytochem Lett. 2012 Mar 1;5(1):114-117. doi: 10.1016/j.phytol.2011.11.005. [PubMed:22368725 ]
Sun C, Zhang Z, Ren Z, Yu L, Zhou H, Han Y, Shah M, Che Q, Zhang G, Li D, Zhu T: Antibacterial Cyclic Tripeptides from Antarctica-Sponge-Derived Fungus Aspergillus insulicola HDN151418. Mar Drugs. 2020 Oct 26;18(11). pii: md18110532. doi: 10.3390/md18110532. [PubMed:33114712 ]

Showing NP-Card for Sclerotiotide F (NP0009237)

MOL for NP0009237 (Sclerotiotide F)

3D MOL for NP0009237 (Sclerotiotide F)

3D SDF for NP0009237 (Sclerotiotide F)

3D-SDF for NP0009237 (Sclerotiotide F)

PDB for NP0009237 (Sclerotiotide F)

3D PDB for NP0009237 (Sclerotiotide F)

SMILES for NP0009237 (Sclerotiotide F)

INCHI for NP0009237 (Sclerotiotide F)

Structure for NP0009237 (Sclerotiotide F)

3D Structure for NP0009237 (Sclerotiotide F)