NP-MRD: Showing NP-Card for Prenylcyclotryprostatin B (NP0010653)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 20:06:00 UTC

Updated at

2021-07-15 17:06:42 UTC

NP-MRD ID

NP0010653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Prenylcyclotryprostatin B

Provided By

NPAtlas

Description

Prenylcyclotryprostatin B is found in Aspergillus and Aspergillus fumigatus. Prenylcyclotryprostatin B was first documented in 2012 (PMID: 22344914). Based on a literature review very few articles have been published on Prenylcyclotryprostatin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107403D          

 71 75  0  0  0  0            999 V2000
   -5.2685   -4.6276    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205   -3.2634    1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -2.8381    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -3.7460    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -3.3176    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -1.9921    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.2751    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.0608    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.1611    0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.3580    0.6772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9974    1.6469   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    1.7850   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.6611    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    2.0799   -2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0687    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -1.5016    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.0050    0.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    2.2069   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    3.4493   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    3.7214    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    4.6062   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    0.3957   -0.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.0810   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    2.3396   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.3796   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6145    1.1293   -1.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2407    0.1723   -2.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7265   -1.1950   -1.6415 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4286   -0.8802   -1.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.5856   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -2.8157   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -0.9863   -0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0607   -1.1609   -1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -1.8048    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1138   -1.5354    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.7262    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -4.9646    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274   -4.7928    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -5.2023    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -4.8106    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -4.0189    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    1.2112    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.2378    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.7608   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    2.2688   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    2.0715    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    0.6209    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    2.6213   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415    1.1047   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    2.7011   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -0.7932    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.4217    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.0753   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    4.7654    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    3.5996    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    3.0940    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    5.2651   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    5.2348   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    4.3236   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.1785    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.3430   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    2.0511   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    0.1646   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    0.3918   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -1.8363   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -1.7119   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.3332   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.8558    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.5628    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.4039    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -3.1394    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16  3  1  0  0  0  0
 32 22  1  0  0  0  0
 15  6  1  0  0  0  0
 29 25  1  0  0  0  0
 34  7  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  1  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 25 60  1  1  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  6  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
   -5.2685   -4.6276    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205   -3.2634    1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -2.8381    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -3.7460    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -3.3176    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -1.9921    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.2751    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.0608    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.1611    0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.3580    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.6469   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    1.7850   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.6611    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    2.0799   -2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0687    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -1.5016    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.0050    0.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    2.2069   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    3.4493   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    3.7214    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    4.6062   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    0.3957   -0.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.0810   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    2.3396   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.3796   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6145    1.1293   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407    0.1723   -2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265   -1.1950   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -0.8802   -1.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.5856   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -2.8157   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -0.9863   -0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0607   -1.1609   -1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -1.8048    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1138   -1.5354    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.7262    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -4.9646    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274   -4.7928    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -5.2023    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -4.8106    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -4.0189    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    1.2112    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.2378    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.7608   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    2.2688   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    2.0715    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    0.6209    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    2.6213   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415    1.1047   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    2.7011   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -0.7932    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.4217    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.0753   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    4.7654    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    3.5996    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    3.0940    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    5.2651   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    5.2348   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    4.3236   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.1785    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.3430   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    2.0511   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    0.1646   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    0.3918   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -1.8363   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -1.7119   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.3332   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.8558    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.5628    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.4039    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -3.1394    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 16  3  1  0
 32 22  1  0
 15  6  1  0
 29 25  1  0
 34  7  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  1
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 25 60  1  1
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 33 67  1  0
 34 68  1  6
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END


  Mrv1652306242107403D          

 71 75  0  0  0  0            999 V2000
   -5.2685   -4.6276    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205   -3.2634    1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -2.8381    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -3.7460    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -3.3176    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -1.9921    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.2751    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.0608    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.1611    0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.3580    0.6772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9974    1.6469   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    1.7850   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.6611    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    2.0799   -2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0687    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -1.5016    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.0050    0.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    2.2069   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    3.4493   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    3.7214    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    4.6062   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    0.3957   -0.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.0810   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    2.3396   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.3796   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6145    1.1293   -1.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2407    0.1723   -2.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7265   -1.1950   -1.6415 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4286   -0.8802   -1.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.5856   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -2.8157   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -0.9863   -0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0607   -1.1609   -1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -1.8048    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1138   -1.5354    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.7262    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -4.9646    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274   -4.7928    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -5.2023    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -4.8106    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -4.0189    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    1.2112    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.2378    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.7608   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    2.2688   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    2.0715    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    0.6209    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    2.6213   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415    1.1047   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    2.7011   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -0.7932    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.4217    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.0753   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    4.7654    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    3.5996    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    3.0940    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    5.2651   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    5.2348   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    4.3236   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.1785    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.3430   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    2.0511   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    0.1646   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    0.3918   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -1.8363   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -1.7119   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.3332   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.8558    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.5628    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.4039    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -3.1394    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16  3  1  0  0  0  0
 32 22  1  0  0  0  0
 15  6  1  0  0  0  0
 29 25  1  0  0  0  0
 34  7  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  1  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 25 60  1  1  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  6  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12N(C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3N1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]2([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N3O5/c1-16(2)11-13-29-21-15-18(35-5)9-10-19(21)23-24(29)22(14-17(3)4)31-26(32)20-8-7-12-30(20)27(33)28(31,34)25(23)36-6/h9-11,14-15,20,22,25,34H,7-8,12-13H2,1-6H3/t20-,22-,25-,28-/m0/s1

> <INCHI_KEY>
ZWMOSRAJNUGNFO-RZVQSFSYSA-N

> <FORMULA>
C28H35N3O5

> <MOLECULAR_WEIGHT>
493.604

> <EXACT_MASS>
493.257671239

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.545523608869786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,12S,15S)-1-hydroxy-2,7-dimethoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.384520016333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.771933758227433

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.122523908092802

> <JCHEM_PKA_STRONGEST_BASIC>
-4.063315031435526

> <JCHEM_POLAR_SURFACE_AREA>
84.24000000000001

> <JCHEM_REFRACTIVITY>
138.08579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,12S,15S)-1-hydroxy-2,7-dimethoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
   -5.2685   -4.6276    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205   -3.2634    1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -2.8381    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -3.7460    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -3.3176    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -1.9921    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.2751    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.0608    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.1611    0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.3580    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.6469   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    1.7850   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.6611    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    2.0799   -2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0687    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -1.5016    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.0050    0.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    2.2069   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    3.4493   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    3.7214    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    4.6062   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    0.3957   -0.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.0810   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    2.3396   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.3796   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6145    1.1293   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407    0.1723   -2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265   -1.1950   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -0.8802   -1.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.5856   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -2.8157   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -0.9863   -0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0607   -1.1609   -1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -1.8048    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1138   -1.5354    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.7262    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -4.9646    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274   -4.7928    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -5.2023    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -4.8106    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -4.0189    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    1.2112    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.2378    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.7608   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    2.2688   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    2.0715    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    0.6209    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    2.6213   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415    1.1047   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    2.7011   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -0.7932    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.4217    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.0753   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    4.7654    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    3.5996    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    3.0940    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    5.2651   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    5.2348   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    4.3236   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.1785    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.3430   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    2.0511   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    0.1646   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    0.3918   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -1.8363   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -1.7119   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.3332   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.8558    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.5628    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.4039    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -3.1394    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 16  3  1  0
 32 22  1  0
 15  6  1  0
 29 25  1  0
 34  7  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  1
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 25 60  1  1
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 33 67  1  0
 34 68  1  6
 36 69  1  0
 36 70  1  0
 36 71  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      -5.269  -4.628   1.973  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.021  -3.263   1.748  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.743  -2.838   1.471  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.688  -3.746   1.410  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.410  -3.318   1.132  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.166  -1.992   0.913  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.031  -1.275   0.625  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.300   0.061   0.494  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.633   0.161   0.708  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.426   1.358   0.677  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.997   1.647  -0.650  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.263   1.785  -0.972  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.356   1.661   0.025  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.691   2.080  -2.384  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.167  -1.069   0.962  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.447  -1.502   1.241  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.767   1.005   0.209  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.386   2.207  -0.572  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.403   3.449  -0.102  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.823   3.721   1.297  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.008   4.606  -0.946  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.970   0.396  -0.321  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.197   1.081  -0.466  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.137   2.340  -0.681  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.478   0.380  -0.374  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.614   1.129  -1.025  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.241   0.172  -2.028  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.726  -1.195  -1.642  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.429  -0.880  -1.066  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.205  -1.586  -1.086  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.166  -2.816  -1.438  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.920  -0.986  -0.718  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.061  -1.161  -1.829  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.354  -1.805   0.451  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.114  -1.535   1.577  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.654  -2.726   2.045  0.00  0.00           C+0
HETATM   37  H   UNK     0      -4.617  -4.965   2.796  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.327  -4.793   2.264  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.025  -5.202   1.053  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.851  -4.811   1.580  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.597  -4.019   1.085  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.297   1.211   1.384  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.904   2.238   1.107  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.284   1.761  -1.487  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.246   2.269  -0.288  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.048   2.071   0.996  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.739   0.621   0.124  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.667   2.621  -2.402  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.841   1.105  -2.890  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.944   2.701  -2.911  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.257  -0.793   1.291  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.080   1.422   1.222  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.071   2.075  -1.610  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.571   4.765   1.566  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.918   3.600   1.434  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.243   3.094   2.027  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.902   5.265  -1.037  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.770   5.235  -0.439  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.384   4.324  -1.929  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.701   0.179   0.709  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.383   1.343  -0.250  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.293   2.051  -1.534  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.332   0.165  -1.991  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.906   0.392  -3.064  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.636  -1.836  -2.539  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.383  -1.712  -0.930  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.578  -1.333  -2.658  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.368  -2.856   0.185  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.275  -2.563   2.962  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.802  -3.404   2.255  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.310  -3.139   1.258  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   42   43                                             
CONECT   11   10   12   44                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   45   46   47                                             
CONECT   14   12   48   49   50                                             
CONECT   15    9   16    6                                                  
CONECT   16   15    3   51                                                  
CONECT   17    8   18   22   52                                             
CONECT   18   17   19   53                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   54   55   56                                             
CONECT   21   19   57   58   59                                             
CONECT   22   17   23   32                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29   60                                             
CONECT   26   25   27   61   62                                             
CONECT   27   26   28   63   64                                             
CONECT   28   27   29   65   66                                             
CONECT   29   28   30   25                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   22                                             
CONECT   33   32   67                                                       
CONECT   34   32   35    7   68                                             
CONECT   35   34   36                                                       
CONECT   36   35   69   70   71                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END

RDKit          3D

71 75  0  0  0  0  0  0  0  0999 V2000
   -5.2685   -4.6276    1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205   -3.2634    1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -2.8381    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -3.7460    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -3.3176    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -1.9921    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.2751    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    0.0608    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.1611    0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.3580    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    1.6469   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    1.7850   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.6611    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    2.0799   -2.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0687    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -1.5016    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.0050    0.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3858    2.2069   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    3.4493   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    3.7214    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    4.6062   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    0.3957   -0.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.0810   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    2.3396   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.3796   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6145    1.1293   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407    0.1723   -2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265   -1.1950   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -0.8802   -1.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.5856   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -2.8157   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -0.9863   -0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0607   -1.1609   -1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -1.8048    0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1138   -1.5354    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.7262    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -4.9646    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3274   -4.7928    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -5.2023    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -4.8106    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -4.0189    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    1.2112    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.2378    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.7608   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    2.2688   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476    2.0715    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391    0.6209    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    2.6213   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415    1.1047   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    2.7011   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -0.7932    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.4217    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.0753   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    4.7654    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    3.5996    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    3.0940    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    5.2651   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    5.2348   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    4.3236   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.1785    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.3430   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    2.0511   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    0.1646   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    0.3918   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -1.8363   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -1.7119   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -1.3332   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.8558    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.5628    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.4039    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -3.1394    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 16  3  1  0
 32 22  1  0
 15  6  1  0
 29 25  1  0
 34  7  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  1
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 25 60  1  1
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 33 67  1  0
 34 68  1  6
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅N₃O₅

Average Mass

493.6040 Da

Monoisotopic Mass

493.25767 Da

IUPAC Name

(1S,2S,12S,15S)-1-hydroxy-2,7-dimethoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione

Traditional Name

(1S,2S,12S,15S)-1-hydroxy-2,7-dimethoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione

CAS Registry Number

Not Available

SMILES

CO[C@H]1C2=C([C@H](C=C(C)C)N3C(=O)[C@@H]4CCCN4C(=O)[C@@]13O)N(CC=C(C)C)C1=C2C=CC(OC)=C1

InChI Identifier

InChI=1S/C28H35N3O5/c1-16(2)11-13-29-21-15-18(35-5)9-10-19(21)23-24(29)22(14-17(3)4)31-26(32)20-8-7-12-30(20)27(33)28(31,34)25(23)36-6/h9-11,14-15,20,22,25,34H,7-8,12-13H2,1-6H3/t20-,22-,25-,28-/m0/s1

InChI Key

ZWMOSRAJNUGNFO-RZVQSFSYSA-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	22344914
Aspergillus fumigatus	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	2.72	ALOGPS
logP	3.38	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.24 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.09 m³·mol⁻¹	ChemAxon
Polarizability	55.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004272

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang Y, Li ZL, Bai J, Zhang LM, Wu X, Zhang L, Pei YH, Jing YK, Hua HM: 2,5-diketopiperazines from the marine-derived fungus Aspergillus fumigatus YK-7. Chem Biodivers. 2012 Feb;9(2):385-93. doi: 10.1002/cbdv.201100061. [PubMed:22344914 ]

Showing NP-Card for Prenylcyclotryprostatin B (NP0010653)

MOL for NP0010653 (Prenylcyclotryprostatin B)

3D MOL for NP0010653 (Prenylcyclotryprostatin B)

3D SDF for NP0010653 (Prenylcyclotryprostatin B)

3D-SDF for NP0010653 (Prenylcyclotryprostatin B)

PDB for NP0010653 (Prenylcyclotryprostatin B)

3D PDB for NP0010653 (Prenylcyclotryprostatin B)

SMILES for NP0010653 (Prenylcyclotryprostatin B)

INCHI for NP0010653 (Prenylcyclotryprostatin B)

Structure for NP0010653 (Prenylcyclotryprostatin B)

3D Structure for NP0010653 (Prenylcyclotryprostatin B)