NP-MRD: Showing NP-Card for Chaetoglobosin N (NP0084734)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 05:24:12 UTC

Updated at

2022-04-29 05:24:12 UTC

NP-MRD ID

NP0084734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaetoglobosin N

Description

Chaetoglobosin N is found in Phomopsis leptostromiformis and Zea mays .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207242D          

 44 49  0  0  1  0            999 V2000
    0.2054    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    0.6218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0773   -0.1602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8766   -0.5703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5977   -0.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.2373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5749    1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.3924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5439    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.3840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0537   -2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -0.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -0.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.2320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6699   -0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -0.3778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2778    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.6372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9515   -2.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    2.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
  4 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  6  0  0  0
 21 32  2  0  0  0  0
 20 33  2  0  0  0  0
 17 34  2  0  0  0  0
 15 35  2  0  0  0  0
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 36 44  1  0  0  0  0
M  END

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
   -7.0712   -0.6064   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515   -0.7026   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    0.4573    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325    0.9532    1.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8925    2.1411    1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689    0.0824    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    0.5190    2.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    0.6174    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    0.3240    0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9583    1.6547   -0.4617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6260    1.9061   -1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    1.7712   -1.6466 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4569    3.0797   -2.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    0.4690   -2.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0949    0.4593   -3.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -0.1812   -0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8413    0.5658    0.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2734    0.8466    0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8427    1.6076   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -0.3081    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -1.6548    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -2.3095    0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -1.4219    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478   -1.5357    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -0.4372    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384    0.8134    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    0.9174    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -0.1930    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -0.2115    1.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -1.0838    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -1.9983    1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.7139   -0.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6737   -1.9069   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -2.3704   -1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -2.5836   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -2.4523   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -2.7840   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -3.8756    0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356   -2.0450    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -2.6970    0.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6313    0.3314   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191   -0.6251   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674   -1.4174   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    1.3478   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377    1.5582    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947    2.6388    2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904    2.8656    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189    1.7504    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265    0.1032    2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -0.9834    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    0.7853    3.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    0.9605    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -0.0830   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    2.5895    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    3.1974   -3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    3.1884   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    3.8955   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -0.1829   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    0.1980   -4.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -0.2390   -3.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    1.5176   -3.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -1.0491   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    1.5483    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    1.5199    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    1.1222   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    2.6401   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.5940   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.1450    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -3.3369    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875   -2.5048    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3435   -0.5224    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6899    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    1.9081    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.1488    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -2.4006    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -3.6958   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -1.5034   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -3.2247   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 29  1  0
 29 30  1  0
 30 31  2  0
 32 30  1  1
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 12 10  1  0
 32 16  1  0
  9 32  1  0
 28 20  1  0
  9 10  1  0
 28 23  1  0
 10 54  1  1
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  6
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  6
 17 63  1  1
 29 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  6
  5 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  6
 18 64  1  1
 19 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 22 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
M  END


  Mrv1652304292207242D          

 44 49  0  0  1  0            999 V2000
    0.2054    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    0.6218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0773   -0.1602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8766   -0.5703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5977   -0.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.2373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5749    1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.3924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5439    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.3840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0537   -2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -0.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -0.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.2320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6699   -0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -0.3778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2778    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.6372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9515   -2.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    2.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
  4 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  6  0  0  0
 21 32  2  0  0  0  0
 20 33  2  0  0  0  0
 17 34  2  0  0  0  0
 15 35  2  0  0  0  0
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 36 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@@]([H])(NC(=O)[C@]11C(=O)CCC(=O)C(=O)\C(C)=C\[C@@H](C)C\C=C\[C@@]21[H])[C@H](C)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N2O5/c1-17-9-8-11-23-30-32(5,40-30)20(4)27-28(19(3)22-16-34-24-12-7-6-10-21(22)24)35-31(39)33(23,27)26(37)14-13-25(36)29(38)18(2)15-17/h6-8,10-12,15-17,19-20,23,27-28,30,34H,9,13-14H2,1-5H3,(H,35,39)/b11-8+,18-15+/t17-,19+,20-,23-,27-,28-,30-,32+,33+/m0/s1

> <INCHI_KEY>
KPZHIOQEYKRXQD-POYXQPPFSA-N

> <FORMULA>
C33H38N2O5

> <MOLECULAR_WEIGHT>
542.676

> <EXACT_MASS>
542.278072332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.26646527848972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11-diene-2,5,6,21-tetrone

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
5.411028923666665

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000796949504323

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.125599358795743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.095920341911751

> <JCHEM_POLAR_SURFACE_AREA>
108.63

> <JCHEM_REFRACTIVITY>
153.70499999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11-diene-2,5,6,21-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.383   2.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.635   1.161   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.144  -0.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.636  -1.065   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       2.982  -1.813   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       2.194  -0.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.940   1.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.992  -0.732   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.749   0.609   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.703  -2.584   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       3.834  -4.118   0.000  0.00  0.00           H+0
HETATM   12  O   UNK     0       5.334  -1.489   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      -1.668  -0.074   0.000  0.00  0.00           H+0
HETATM   14  N   UNK     0      -1.037  -1.554   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.119  -2.791   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.341  -2.300   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.250  -0.617   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.208   0.517   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.965   1.858   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.474   1.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.961   2.347   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.302   1.591   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.628   2.375   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.318   0.051   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.660  -0.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.985   0.078   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.675  -2.245   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.350  -3.029   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.176  -2.101   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.682  -3.056   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       1.776  -4.301   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0       3.978   3.887   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.155   0.497   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.670  -0.019   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.580  -4.260   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.145   1.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.279   0.423   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -4.620   1.180   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.315   2.689   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.233   3.926   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.621   5.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.091   5.516   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.174   4.279   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.785   2.866   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   13   14                                             
CONECT    4    3    5    6   16                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   12                                             
CONECT    9    8                                                            
CONECT   10    8   11   12   30                                             
CONECT   11   10                                                            
CONECT   12   10    8                                                       
CONECT   13    3                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15    4   17   30                                             
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   16   10   31                                             
CONECT   31   30                                                            
CONECT   32   21                                                            
CONECT   33   20                                                            
CONECT   34   17                                                            
CONECT   35   15                                                            
CONECT   36    2   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   36                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈N₂O₅

Average Mass

542.6760 Da

Monoisotopic Mass

542.27807 Da

IUPAC Name

(1R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11-diene-2,5,6,21-tetrone

Traditional Name

(1R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-7,11-diene-2,5,6,21-tetrone

CAS Registry Number

Not Available

SMILES

[H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@@]([H])(NC(=O)[C@]11C(=O)CCC(=O)C(=O)\C(C)=C\[C@@H](C)C\C=C\[C@@]21[H])[C@H](C)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C33H38N2O5/c1-17-9-8-11-23-30-32(5,40-30)20(4)27-28(19(3)22-16-34-24-12-7-6-10-21(22)24)35-31(39)33(23,27)26(37)14-13-25(36)29(38)18(2)15-17/h6-8,10-12,15-17,19-20,23,27-28,30,34H,9,13-14H2,1-5H3,(H,35,39)/b11-8+,18-15+/t17-,19+,20-,23-,27-,28-,30-,32+,33+/m0/s1

InChI Key

KPZHIOQEYKRXQD-POYXQPPFSA-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
Phomopsis leptostromiformis	Fungi	KNApSAcK
Zea mays L.	Plant	KNApSAcK

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	4.39	ALOGPS
logP	5.41	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	153.7 m³·mol⁻¹	ChemAxon
Polarizability	59.27 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Chaetoglobosin N (NP0084734)

MOL for NP0084734 (Chaetoglobosin N)

3D MOL for NP0084734 (Chaetoglobosin N)

3D SDF for NP0084734 (Chaetoglobosin N)

3D-SDF for NP0084734 (Chaetoglobosin N)

PDB for NP0084734 (Chaetoglobosin N)

3D PDB for NP0084734 (Chaetoglobosin N)

SMILES for NP0084734 (Chaetoglobosin N)

INCHI for NP0084734 (Chaetoglobosin N)

Structure for NP0084734 (Chaetoglobosin N)

3D Structure for NP0084734 (Chaetoglobosin N)