NP-MRD: Showing NP-Card for (3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione (NP0213050)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 11:54:22 UTC

Updated at

2022-09-05 11:54:22 UTC

NP-MRD ID

NP0213050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione

Description

Segetalin E 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. (3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione was first documented in 2007 (PMID: 18087804). Based on a literature review very few articles have been published on Segetalin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213542D          

 59 64  0  0  1  0            999 V2000
    3.8741    7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    8.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    9.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    9.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    8.5246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5569    8.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    9.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   10.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   10.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6404   10.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   10.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   10.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    9.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   10.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    9.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9528   10.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   10.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   11.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    8.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    8.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    9.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    8.0048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2453    7.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870    8.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258   10.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    9.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    9.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737    7.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    6.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    5.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    6.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    4.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    5.2721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7831    4.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    5.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    5.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    5.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    6.4022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8891    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    4.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    4.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    4.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    3.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    4.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    5.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    5.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    7.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    7.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    7.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  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
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 48 56  1  0  0  0  0
 51 56  1  0  0  0  0
 46 57  1  0  0  0  0
 57 58  2  0  0  0  0
  5 58  1  0  0  0  0
 58 59  1  4  0  0  0
M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
    3.6770   -3.7349    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -4.1587   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -5.2375   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -3.0222   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -2.1638   -1.1390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1720   -2.9088   -1.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -3.2598   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -4.3137   -1.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -2.6898   -0.1011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2520   -2.5226    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -3.6381    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -4.5951    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -3.6270    0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -3.5907   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -4.6726   -0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1936   -2.4233   -0.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5449   -2.9285   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -3.5001   -2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6200   -1.8989   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.4249   -1.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -0.1789   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.4724   -2.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    0.6990   -0.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5901    1.9737   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    2.9736    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    3.9612    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    4.8422    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958    4.7460    1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049    5.6084    2.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    3.7551    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488    2.8917    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    0.8296    0.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    1.1230    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    0.7184    2.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    1.9457    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181    1.8367   -0.4453 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    2.3222   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    2.1133   -2.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    3.1171   -0.5730 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6818    4.5780   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    5.3970   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    4.3786   -2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    3.1834   -1.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    2.2525   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    2.5438   -1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.8477   -0.8429 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5356    0.4286   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    1.3203    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    2.4242    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    2.8551    2.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822    2.0445    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    2.0625    3.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    1.0905    2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974    0.1105    1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2438    0.1183    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652    1.0740    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    0.0593   -1.9557 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -1.0945   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -1.5011   -3.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -4.1453    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -4.1895    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -2.6283    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -4.6500   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -6.2689   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -5.2363    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -5.1441   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -3.4895   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -2.4051   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -1.6799   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -4.1124   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.7119   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -2.6611    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -1.5369    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -4.1607    2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -3.2574    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   -5.0468    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -5.3331    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902   -2.0987    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886   -3.7576   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178   -3.0535   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678   -4.5789   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -3.3983   -2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5856   -2.2629   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621   -1.0191   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415   -1.5090    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218    0.1224   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800    0.2050    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    1.7492   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    2.4664   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    4.0354    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892    5.6307    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    5.4450    3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0983    3.6764    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0982    2.1196    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    1.4929    3.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    3.0111    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    1.7124    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    2.5438   -3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    2.7364    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    4.9032    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    4.7847   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    6.3116   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    5.5755   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    4.2800   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    4.6705   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.7909   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612    0.4399   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -0.5951    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    2.8652    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    3.6744    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181    2.8108    3.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    1.0694    3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1418   -0.6377    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996   -0.6687    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.4987   -4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  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
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 46 57  1  0
 57 58  2  0
 58 59  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 58  5  1  0
 13  9  1  0
 31 25  1  0
 43 39  1  0
 56 48  1  0
 56 51  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  3 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  1
  8 70  1  0
  9 71  1  6
 10 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 12 77  1  0
 16 78  1  1
 22 86  1  0
 23 87  1  1
 24 88  1  0
 24 89  1  0
 26 90  1  0
 27 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 38 98  1  0
 39 99  1  1
 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 46106  1  1
 47107  1  0
 47108  1  0
 49109  1  0
 50110  1  0
 52111  1  0
 53112  1  0
 54113  1  0
 55114  1  0
 59115  1  0
 17 79  1  0
 18 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 19 85  1  0
M  END


  Mrv1652309052213542D          

 59 64  0  0  1  0            999 V2000
    3.8741    7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    8.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    9.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    9.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    8.5246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5569    8.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    9.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   10.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   10.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6404   10.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   10.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   10.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    9.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   10.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    9.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9528   10.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   10.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   11.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    8.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    8.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    9.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    8.0048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2453    7.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870    8.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258   10.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    9.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    9.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737    7.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    6.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    5.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    6.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    4.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    5.2721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7831    4.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    5.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    5.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    5.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    6.4022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8891    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    4.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    4.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    4.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    3.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    4.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    5.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    5.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    7.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    7.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    7.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  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
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 48 56  1  0  0  0  0
 51 56  1  0  0  0  0
 46 57  1  0  0  0  0
 57 58  2  0  0  0  0
  5 58  1  0  0  0  0
 58 59  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0213050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H56N8O8/c1-24(2)19-31-38(54)48-33(21-27-22-44-30-10-6-5-9-29(27)30)42(58)50-17-7-11-34(50)40(56)45-23-36(53)46-32(20-26-13-15-28(52)16-14-26)39(55)49-37(25(3)4)43(59)51-18-8-12-35(51)41(57)47-31/h5-6,9-10,13-16,22,24-25,31-35,37,44,52H,7-8,11-12,17-21,23H2,1-4H3,(H,45,56)(H,46,53)(H,47,57)(H,48,54)(H,49,55)/t31-,32-,33-,34-,35-,37-/m0/s1

> <INCHI_KEY>
PFLNHBDSHKCNNW-OPGKZIRUSA-N

> <FORMULA>
C43H56N8O8

> <MOLECULAR_WEIGHT>
812.969

> <EXACT_MASS>
812.422110795

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
84.42969449272364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15S,18S,24S)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-15-(propan-2-yl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaene-2,14-dione

> <JCHEM_LOGP>
5.262397863478263

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.759363801402302

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.296107191565863

> <JCHEM_PKA_STRONGEST_BASIC>
2.0117058816874764

> <JCHEM_POLAR_SURFACE_AREA>
239.59

> <JCHEM_REFRACTIVITY>
219.54919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15S,18S,24S)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaene-2,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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       7.232  14.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.979  16.350   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.169  17.328   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.538  16.891   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.348  15.913   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.906  16.454   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.883  17.994   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.205  18.783   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.538  18.744   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.195  20.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.338  20.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.525  19.086   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.216  17.954   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.002  18.896   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.277  20.411   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.427  18.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.645  19.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.070  18.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.439  20.780   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.634  16.786   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.130  16.421   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.194  17.534   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.562  14.942   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.058  14.577   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.122  15.690   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.618  15.325   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.682  16.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.251  17.917   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.315  19.030   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.754  18.282   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.690  17.169   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -3.497  13.829   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -4.145  12.432   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.679  12.294   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.258  11.173   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.725  11.311   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.036   9.933   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.884   8.648   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.502   9.841   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.462   8.637   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.903   9.178   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.953  10.298   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.350  11.126   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.856  10.806   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.761   9.560   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.887  11.951   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.393  11.631   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.869  10.166   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.964   8.920   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       5.869   7.674   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       7.334   8.150   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.667   7.380   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.001   8.150   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.001   9.690   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.667  10.460   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.334   9.690   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       3.411  13.415   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       4.600  14.393   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.042  13.852   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   23   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   57                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   48   51                                                  
CONECT   57   46   58                                                       
CONECT   58   57    5   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Value	Source
Cyclo(glycyl-tyrosyl-valyl-prolyl-leucyl-tryptophyl-prolyl)	MeSH
Cyclo(-gly-tyr-val-pro-leu-TRP-pro-)	MeSH

Chemical Formula

C₄₃H₅₆N₈O₈

Average Mass

812.9690 Da

Monoisotopic Mass

812.42211 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O)C(C)C

InChI Identifier

InChI=1S/C43H56N8O8/c1-24(2)19-31-38(54)48-33(21-27-22-44-30-10-6-5-9-29(27)30)42(58)50-17-7-11-34(50)40(56)45-23-36(53)46-32(20-26-13-15-28(52)16-14-26)39(55)49-37(25(3)4)43(59)51-18-8-12-35(51)41(57)47-31/h5-6,9-10,13-16,22,24-25,31-35,37,44,52H,7-8,11-12,17-21,23H2,1-4H3,(H,45,56)(H,46,53)(H,47,57)(H,48,54)(H,49,55)/t31-,32-,33-,34-,35-,37-/m0/s1

InChI Key

PFLNHBDSHKCNNW-OPGKZIRUSA-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 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
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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

C00028984

Chemspider ID

154397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dahiya R, Kaur K: Synthetic and biological studies on natural cyclic heptapeptide: segetalin E. Arch Pharm Res. 2007 Nov;30(11):1380-6. doi: 10.1007/BF02977360. [PubMed:18087804 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione (NP0213050)

MOL for NP0213050 ((3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D MOL for NP0213050 ((3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D SDF for NP0213050 ((3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D-SDF for NP0213050 ((3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

PDB for NP0213050 ((3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D PDB for NP0213050 ((3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

SMILES for NP0213050 ((3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

INCHI for NP0213050 ((3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

Structure for NP0213050 ((3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D Structure for NP0213050 ((3s,6s,9s,15s,18s,24s)-5,8,17,20,23-pentahydroxy-18-[(4-hydroxyphenyl)methyl]-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)