NP-MRD: Showing NP-Card for n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine (NP0149141)

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Record Information

Version

2.0

Created at

2022-09-02 04:59:21 UTC

Updated at

2022-09-02 04:59:21 UTC

NP-MRD ID

NP0149141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine

Description

Yunnanin D 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-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine is found in Stellaria yunnanensis. Based on a literature review very few articles have been published on Yunnanin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206592D          

 58 61  0  0  1  0            999 V2000
    1.3411   -5.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -5.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -5.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0933   -6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -5.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8092   -4.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -5.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -6.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -5.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -5.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -5.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021   -6.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200   -4.6899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6449   -4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9116   -3.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037   -3.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5769   -3.9016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219   -3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454   -3.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -2.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7439   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -2.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569   -1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249   -2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0478   -2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4028   -3.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348   -3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -2.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454   -1.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -1.0325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6165   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    0.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1888    0.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743   -1.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -1.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799   -0.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -1.2320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8440   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661   -2.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -1.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -3.0197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5142   -3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -2.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -3.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -4.4295    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
  3  4  1  1  0  0  0
  5  3  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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  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
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  4  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  2  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  4  0  0  0
M  END

     RDKit          3D

114117  0  0  0  0  0  0  0  0999 V2000
    6.5873    4.2661    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    3.5694    1.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    3.7282    2.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    4.9743    3.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    2.6474    3.1998 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    2.6793    3.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534    2.6301    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    1.3320    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.4549   -0.2760 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0420    2.0263   -0.2359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    2.2527   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    3.0000   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    1.8053   -2.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2344    2.7925   -3.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    4.1339   -3.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    5.0446   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    6.3495   -2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    6.7603   -2.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    5.8456   -3.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    4.5845   -3.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.3923   -2.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    1.1204   -2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    0.7147   -3.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    1.0766   -1.0242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2487    2.4450   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    2.6956   -2.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.7080    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -0.2558    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -0.4846    2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -1.1345    0.6633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8107   -0.5974    0.9035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7751   -1.7497    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104   -0.3202    2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    0.8076    2.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -2.3735    1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -3.2993    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -4.3956    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -3.2500    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -4.5893    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -5.1888   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -6.5875   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -4.5646   -0.2768 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3016   -5.7113    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -5.8273    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -4.5626    1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -3.7112    0.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -2.4100    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -1.5022    1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -2.0940   -0.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5682   -2.5468    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -2.3552   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759   -1.2103   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5456   -1.1496   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -2.2064   -2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -3.3426   -2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -3.4402   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -0.8395   -0.8000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    0.2940   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.7038   -2.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959    5.1270    3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.7257    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769    1.8166    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    1.8656    3.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    3.6324    3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    2.6196    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    3.5153    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    0.4555    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    1.4595    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    2.2946   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    2.7863    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    0.8901   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    2.7763   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    2.3309   -4.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    4.8286   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    7.0841   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    7.7485   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107    6.1377   -4.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    3.8838   -4.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    1.4940   -3.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    0.3092   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955    2.3456   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    3.2594   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    3.1692   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.0901    2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -1.4906   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053    0.2944    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2020   -1.6063   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694   -1.8707    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974   -2.6776    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717   -1.2380    2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1882   -0.0522    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    1.3572    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.3871    3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    1.5729    3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022206592D          

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M  END
> <DATABASE_ID>
NP0149141

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H56N10O8/c1-3-24(2)33-38(57)48-30(23-51)36(55)46-28(20-25-12-6-4-7-13-25)35(54)45-27(16-10-18-43-40(41)42)34(53)47-29(21-26-14-8-5-9-15-26)39(58)50-19-11-17-31(50)37(56)44-22-32(52)49-33/h4-9,12-15,24,27-31,33,51H,3,10-11,16-23H2,1-2H3,(H,44,56)(H,45,54)(H,46,55)(H,47,53)(H,48,57)(H,49,52)(H4,41,42,43)/t24-,27-,28-,29-,30-,31-,33-/m0/s1

> <INCHI_KEY>
LCGLILGGULDOIK-YHAIKQLXSA-N

> <FORMULA>
C40H56N10O8

> <MOLECULAR_WEIGHT>
804.95

> <EXACT_MASS>
804.428258803

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
85.16362046645703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(6S,9S,12S,15S,18S,23aS)-12,18-dibenzyl-6-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.6044179053993022

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.4663054136288167

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.973317128486805

> <JCHEM_PKA_STRONGEST_BASIC>
11.918362068684752

> <JCHEM_POLAR_SURFACE_AREA>
297.98

> <JCHEM_REFRACTIVITY>
225.2113

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(6S,9S,12S,15S,18S,23aS)-12,18-dibenzyl-6-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.503  -9.656   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.371 -10.928   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.907 -10.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.774 -12.086   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.575  -9.426   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.110  -9.311   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.779 -10.698   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.911 -11.970   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.314 -10.813   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.182  -9.541   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.683  -9.883   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.137 -11.355   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.731  -8.755   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.271  -8.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.768  -7.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.820  -6.727   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.277  -7.283   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      13.481  -6.323   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.018  -6.415   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.251  -4.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.455  -3.840   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.889  -4.402   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.093  -3.442   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.526  -4.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.756  -5.528   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.552  -6.488   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.118  -5.925   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      11.818  -4.237   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      11.818  -2.697   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.151  -1.927   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.484  -1.927   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.484  -0.387   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.818   0.383   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.151  -0.387   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      14.485   0.383   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      15.819  -0.387   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      17.152   0.383   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      15.819  -1.927   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       9.150  -2.697   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.946  -1.737   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.176  -0.214   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.513  -2.300   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.309  -1.340   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.538   0.183   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.334   1.143   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.564   2.666   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.997   3.229   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.201   2.269   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.972   0.746   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       6.283  -3.823   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       4.782  -4.165   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.734  -3.036   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.328  -5.637   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.827  -5.980   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.779  -4.851   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0       5.375  -6.766   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       4.707  -8.153   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.172  -8.268   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   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   20   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   42   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57                                                       
CONECT   57   56    5   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆N₁₀O₈

Average Mass

804.9500 Da

Monoisotopic Mass

804.42826 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H56N10O8/c1-3-24(2)33-38(57)48-30(23-51)36(55)46-28(20-25-12-6-4-7-13-25)35(54)45-27(16-10-18-43-40(41)42)34(53)47-29(21-26-14-8-5-9-15-26)39(58)50-19-11-17-31(50)37(56)44-22-32(52)49-33/h4-9,12-15,24,27-31,33,51H,3,10-11,16-23H2,1-2H3,(H,44,56)(H,45,54)(H,46,55)(H,47,53)(H,48,57)(H,49,52)(H4,41,42,43)/t24-,27-,28-,29-,30-,31-,33-/m0/s1

InChI Key

LCGLILGGULDOIK-YHAIKQLXSA-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
Stellaria yunnanensis	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
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Secondary carboxylic acid amide
Azacycle
Carboximidamide
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Alcohol
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
logP	1.4	ALOGPS
logS	-4.2	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031012

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101986179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine (NP0149141)

MOL for NP0149141 (n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine)

3D MOL for NP0149141 (n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine)

3D SDF for NP0149141 (n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine)

3D-SDF for NP0149141 (n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine)

PDB for NP0149141 (n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine)

3D PDB for NP0149141 (n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine)

SMILES for NP0149141 (n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine)

INCHI for NP0149141 (n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine)

Structure for NP0149141 (n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine)

3D Structure for NP0149141 (n-{3-[(6s,9s,12s,15s,18s,23as)-12,18-dibenzyl-6-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-19-oxo-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-15-yl]propyl}guanidine)