NP-MRD: Showing NP-Card for (3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0323314)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 02:39:22 UTC

Updated at

2022-09-12 02:39:22 UTC

NP-MRD ID

NP0323314

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

Description

Cryptophycin-31 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Cryptophycin-31.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204392D          

 47 50  0  0  1  0            999 V2000
    6.0177   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5888    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309    3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0164    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4454    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3033    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.1105    0.0000 Cl  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  1  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    5.0947    5.5883    1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241    4.4646    1.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667    3.1800    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032    2.7387    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    3.8282   -0.9071 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    1.4462   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.6104    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.7527    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -0.8017   -0.1582 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9904    0.0734   -1.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    1.1868   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.8932   -2.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    1.7940   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    1.4043    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.2327   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.3605    0.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9988    0.6910    1.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0142    0.0153    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    1.6964    0.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9237    1.0223   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    2.0137    0.9429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7199    3.3092    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062    3.3901   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871    4.6152   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650    5.7750   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847    5.7177    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    4.4804    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.8606   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -2.0619   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -2.4337    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -3.0735   -1.2399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2660   -4.4405   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -4.5416    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -4.1209    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -3.9700    1.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -2.6498   -1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -2.2065   -2.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.1723   -3.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.9818   -3.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6554   -4.4279   -2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -2.3389   -2.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -2.7410   -1.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -2.2052   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -3.0688    0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    1.0407    2.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    2.3265    2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    2.8684    4.1080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    6.0701    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    5.3394    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    6.3122    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402    1.1359   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731   -1.0545   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -1.5059    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.3878    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    1.4099   -3.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    2.7319    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    2.0331    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -0.5003   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    0.4549   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -1.1521    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    1.1842    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -0.7505    3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446    0.8209    3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -0.4023    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    2.3243   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    1.6242    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183    2.4988   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600    4.6951   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0258    6.7481   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    6.6348    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    4.5049    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -3.2532   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -4.7859   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -5.1355   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -5.6676    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -3.2322    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -3.8913    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -4.9315    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -2.8748    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -4.3717    2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -4.3297    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -2.9037   -4.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -4.8244   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -4.9659   -3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -4.6835   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -2.6382   -3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -1.2584   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -3.6189    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    0.4040    2.8772 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7 45  1  0
 45 46  2  0
 46 47  1  0
 46  3  1  0
 43  9  1  0
 21 19  1  0
 27 22  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  1
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  1
 31 72  1  6
 32 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 39 82  1  6
 40 83  1  0
 40 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 44 88  1  0
 17 61  1  1
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  6
 21 66  1  1
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 45 89  1  0
M  END


  Mrv1652309122204392D          

 47 50  0  0  1  0            999 V2000
    6.0177   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5888    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309    3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0164    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4454    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3033    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.1105    0.0000 Cl  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  1  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Cl)C=C(C[C@H]2N=C(O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CN=C2O)[C@H](C)[C@H]2O[C@@H]2C2=CC=CC=C2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C35H42Cl2N2O8/c1-19(2)14-28-35(43)45-27(21(4)30-31(47-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(33(41)38-18-20(3)34(42)46-28)17-22-15-24(36)32(44-5)25(37)16-22/h6-11,13,15-16,19-21,26-28,30-31H,12,14,17-18H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t20-,21+,26-,27+,28+,30-,31-/m1/s1

> <INCHI_KEY>
JZEHVSOMRIGJDV-GBGDOJRGSA-N

> <FORMULA>
C35H42Cl2N2O8

> <MOLECULAR_WEIGHT>
689.63

> <EXACT_MASS>
688.2318217

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
72.95889017229835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

> <JCHEM_LOGP>
4.463478928526451

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.166698083515353

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.158497030487102

> <JCHEM_PKA_STRONGEST_BASIC>
6.231910790262779

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
178.11310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      11.233  -2.516   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.899  -1.746   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.899  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.566   0.564   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       7.232  -0.206   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       8.566   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.899   2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.899   4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.566   5.184   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.566   3.644   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.232   2.874   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.232   1.334   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.898   3.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.898   5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.565   5.954   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.565   7.494   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.231   6.724   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.897   7.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.231   5.184   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.461   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.127   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.127   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.540   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.231   8.264   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.231   9.804   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.897  10.574   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.565  10.574   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.565  12.114   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.231  12.884   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.897  12.114   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.231  14.424   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.898   9.804   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.232  10.574   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.232  12.114   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.566   9.804   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.899  10.574   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.566   8.264   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       9.899   7.494   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       9.899   5.954   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.233   5.184   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.233   2.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.233   0.564   0.000  0.00  0.00           C+0
HETATM   47 Cl   UNK     0      12.567  -0.206   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   16   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    9   44                                                  
CONECT   44   43                                                            
CONECT   45    7   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₂Cl₂N₂O₈

Average Mass

689.6300 Da

Monoisotopic Mass

688.23182 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C=C(C[C@H]2N=C(O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CN=C2O)[C@H](C)[C@H]2O[C@@H]2C2=CC=CC=C2)C=C1Cl

InChI Identifier

InChI=1S/C35H42Cl2N2O8/c1-19(2)14-28-35(43)45-27(21(4)30-31(47-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(33(41)38-18-20(3)34(42)46-28)17-22-15-24(36)32(44-5)25(37)16-22/h6-11,13,15-16,19-21,26-28,30-31H,12,14,17-18H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t20-,21+,26-,27+,28+,30-,31-/m1/s1

InChI Key

JZEHVSOMRIGJDV-GBGDOJRGSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolide
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Phenol ether
1,3-dichlorobenzene
Methoxybenzene
Halobenzene
Alkyl aryl ether
Chlorobenzene
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Lactam
Lactone
Oxacycle
Carboxylic acid derivative
Azacycle
Dialkyl ether
Organoheterocyclic compound
Oxirane
Ether
Organic oxygen compound
Organochloride
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organohalogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8731945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10556556

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0323314)

MOL for NP0323314 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D MOL for NP0323314 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D SDF for NP0323314 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D-SDF for NP0323314 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

PDB for NP0323314 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D PDB for NP0323314 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

SMILES for NP0323314 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

INCHI for NP0323314 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

Structure for NP0323314 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D Structure for NP0323314 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1s)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)