NP-MRD: Showing NP-Card for n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid (NP0203264)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 22:40:50 UTC

Updated at

2022-09-04 22:40:50 UTC

NP-MRD ID

NP0203264

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid

Description

Amphibine C belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid is found in Paliurus spina-christi. Based on a literature review very few articles have been published on Amphibine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200402D          

 46 49  0  0  0  0            999 V2000
   -2.7545   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -2.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -1.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901   -3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -3.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -4.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -3.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -0.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -2.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -3.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -5.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -5.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -5.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -5.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -4.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -3.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -2.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -2.1108    0.0000 C   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  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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
 37 42  1  0  0  0  0
 43 35  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 22 46  1  0  0  0  0
 19 46  1  0  0  0  0
M  END

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
   -1.0275   -4.4555    3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -3.0556    2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -2.5294    1.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0395   -2.4912    3.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -1.0780    1.4933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9468   -0.5946    0.8917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    0.6055    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    1.4750    0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    1.1518   -0.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8000    2.4182    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549    2.9837   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4353    4.2265    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    1.9850    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905    1.3470   -1.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.1148   -2.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    2.2784   -2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -1.0473    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.7059    1.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   -1.3471   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.8021   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -2.7996   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -2.0566   -2.6568 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7884   -2.8372   -2.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -2.4517   -2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -2.8231   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -2.4336   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -1.6128   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144   -1.2550   -2.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -1.6578   -3.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9675   -1.0415   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891    0.1444   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033    0.8216   -0.3855 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    1.1471   -1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    1.8855   -2.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    0.7528   -0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8913    1.8734    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    2.0405    1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    2.9137    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    3.0859    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    2.3655    3.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.5008    3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    1.3141    2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    0.6035   -1.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    0.1521   -1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    0.9388   -2.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -1.2598   -1.3993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2912   -4.4079    4.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -5.1303    3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -4.8637    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -3.1886    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -2.4177    3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789   -3.1575    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -2.3164    4.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -3.4256    3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -1.6781    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -0.5161    2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.3452    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875    0.4095    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212    2.2143    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    3.1845    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256    3.2479   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    5.1557    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4994    4.2113    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333    4.3171    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    1.1598   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1818    1.6479    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1789    2.4770    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -0.7380   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    0.2230   -3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -0.0782   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    3.3372   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    1.9880   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    2.2305   -3.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -0.9747   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -2.3483   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -3.7431   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -2.9679   -3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -1.4010   -3.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -3.4979   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -2.8888    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979   -0.6165   -3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029   -1.2682   -4.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0066   -1.3547   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    0.4691    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    1.5483   -2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -0.1518    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    2.8263   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    1.6603    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345    3.4668    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170    3.7815    2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    2.5151    4.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    0.9439    4.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    0.6341    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    1.0888   -3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -1.7423   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 35 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 19  1  0
 46 22  1  0
 29 24  1  0
 42 37  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  6
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  1
  8 57  1  0
  9 58  1  6
 10 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 16 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  6
 25 79  1  0
 26 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  0
 34 85  1  0
 35 86  1  1
 36 87  1  0
 36 88  1  0
 38 89  1  0
 39 90  1  0
 40 91  1  0
 41 92  1  0
 42 93  1  0
 45 94  1  0
 46 95  1  1
M  END


  Mrv1652309052200402D          

 46 49  0  0  0  0            999 V2000
   -2.7545   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -2.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -1.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901   -3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -3.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -4.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -3.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -0.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -2.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -3.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -5.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -5.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -5.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -5.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -4.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -3.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -2.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -2.1108    0.0000 C   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  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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
 37 42  1  0  0  0  0
 43 35  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 22 46  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)C(CC(C)C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)C(CC3=CC=CC=C3)N=C(O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H49N5O5/c1-7-24(4)31(39-34(43)29(40(5)6)21-23(2)3)36(45)41-20-18-30-32(41)35(44)38-28(22-26-11-9-8-10-12-26)33(42)37-19-17-25-13-15-27(46-30)16-14-25/h8-17,19,23-24,28-32H,7,18,20-22H2,1-6H3,(H,37,42)(H,38,44)(H,39,43)/b19-17-

> <INCHI_KEY>
WNFWWKQIJLMBCL-ZPHPHTNESA-N

> <FORMULA>
C36H49N5O5

> <MOLECULAR_WEIGHT>
631.818

> <EXACT_MASS>
631.373369698

> <ALOGPS_LOGP>
4.15

> <ALOGPS_LOGS>
-5.10

> <ALOGPS_SOLUBILITY>
5.05e-03 g/l

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.142  -0.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.799  -2.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.328  -2.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.199  -1.687   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.985  -4.236   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.114  -5.283   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.585  -4.829   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.928  -3.328   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.714  -5.877   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.186  -5.423   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.315  -6.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.786  -6.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.972  -7.972   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -6.372  -7.378   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.900  -7.832   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.501  -8.426   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.513  -4.690   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.171  -6.191   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.384  -3.643   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.568  -2.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.829  -1.466   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.877  -2.595   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.141  -1.646   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.760  -1.608   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.450  -3.134   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.536  -4.220   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.042  -3.917   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.353  -2.380   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.296  -1.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.389  -5.497   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.049  -7.064   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.850  -8.148   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.263  -8.473   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.196 -10.012   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.731  -8.018   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.969  -9.356   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.429  -9.364   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.334 -10.702   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.874 -10.711   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.651  -9.381   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.889  -8.043   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.349  -8.035   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.590  -6.961   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       1.013  -5.519   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.508  -5.756   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.127  -3.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   35   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   22   19                                                  
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₉N₅O₅

Average Mass

631.8180 Da

Monoisotopic Mass

631.37337 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(CC(C)C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)C(CC3=CC=CC=C3)N=C(O)C12

InChI Identifier

InChI=1S/C36H49N5O5/c1-7-24(4)31(39-34(43)29(40(5)6)21-23(2)3)36(45)41-20-18-30-32(41)35(44)38-28(22-26-11-9-8-10-12-26)33(42)37-19-17-25-13-15-27(46-30)16-14-25/h8-17,19,23-24,28-32H,7,18,20-22H2,1-6H3,(H,37,42)(H,38,44)(H,39,43)/b19-17-

InChI Key

WNFWWKQIJLMBCL-ZPHPHTNESA-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

Species Name	Source	Reference
Ziziphus spinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Leucine or derivatives
Isoleucine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Alkyl aryl ether
N-acyl-amine
Monocyclic benzene moiety
Fatty amide
Benzenoid
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxamide group
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

4513262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5358035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid (NP0203264)

MOL for NP0203264 (n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

3D MOL for NP0203264 (n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

3D SDF for NP0203264 (n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

3D-SDF for NP0203264 (n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

PDB for NP0203264 (n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

3D PDB for NP0203264 (n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

SMILES for NP0203264 (n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

INCHI for NP0203264 (n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

Structure for NP0203264 (n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)

3D Structure for NP0203264 (n-{1-[(13e)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-4-methylpentanimidic acid)