NP-MRD: Showing NP-Card for 9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate (NP0242891)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 03:19:08 UTC

Updated at

2022-09-07 03:19:08 UTC

NP-MRD ID

NP0242891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate

Description

Batzelladine L belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.). 9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate is found in Monanchora arbuscula. 9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate was first documented in 2014 (PMID: 24660456). Based on a literature review very few articles have been published on batzelladine L (PMID: 25924111).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205192D          

 47 52  0  0  1  0            999 V2000
   -9.1239   -7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3392   -6.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9415   -7.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3284   -7.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438   -7.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -8.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461   -7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -8.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -8.0429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5768   -7.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -6.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4567   -6.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -7.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2498   -7.5330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9643   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -6.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -7.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -7.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1090   -6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235   -5.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9950   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155   -4.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -5.7434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9357   -5.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1072   -6.8054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8918   -7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4941   -7.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235   -7.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   -6.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9643   -8.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -8.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -8.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -7.5330    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  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  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 39 41  1  0  0  0  0
 31 41  1  6  0  0  0
 34 41  1  6  0  0  0
 16 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 10 46  1  0  0  0  0
 45 47  1  0  0  0  0
 12 47  1  6  0  0  0
 15 47  1  1  0  0  0
M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
   12.9126    2.4161    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8911    1.3568    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7648   -0.0101    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5186   -0.1610   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3241    0.0786    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   -0.0847   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    0.1713    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339   -0.8084    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -0.6264    2.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113   -0.7882    1.9944 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1218   -2.1832    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -2.2572    0.9775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2181   -3.5075    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056   -2.9814   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -1.7680   -1.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8719   -0.6424   -1.5832 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0093   -0.0762   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -0.6457    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    1.0914   -0.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.7169    0.2274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0027    3.0842    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.0283   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    0.7651   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    1.0890   -1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    1.7791   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027    1.0028    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9502   -0.3006   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1027   -0.0203   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6926   -1.3844   -1.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8481   -1.1817   -2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1249   -0.7465   -1.7880 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4758    0.7117   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9541    1.2381   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1425   -0.0294    0.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9169    0.1850    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5685   -1.1467    2.2960 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3143   -0.9397    3.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3959   -1.7008    1.6619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1867   -1.5578    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0343   -2.0841   -0.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0815   -0.8453   -0.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    0.4963   -1.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0861    1.6857   -2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    0.8661   -0.8999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.0335    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    0.2746    1.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -1.2728   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    2.9814    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1628    1.9396   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7396    3.1549    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1006    1.5879    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8800    1.3538    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6652   -0.7204    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6751   -0.3325   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    0.5187   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322   -1.2011   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    1.0655    1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -0.7473    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0233   -1.1584   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181    0.5415   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424    0.1590   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352    1.2317    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   -1.8402    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215   -0.5325    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -1.2920    3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640    0.4173    3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -0.7531    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235   -2.2225    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -2.8998    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -2.0640    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -4.0196   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -4.2077    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -2.8516   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -3.7477   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -1.9879   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.8580   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.1741    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    3.5922    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    3.0006    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    3.6992   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    2.6506   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.6601    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    0.3023   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.0171   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    1.7797   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    0.1499   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    2.7429   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    2.0616   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759    1.5860    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    0.7449    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -0.8658    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -0.9683   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9221    0.5333   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199    0.4185   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9060   -1.9395   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9595   -2.1385   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5166   -0.4262   -3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9458   -1.3927   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3126    0.8284   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6331    1.3090   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1002    1.8143   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8643    1.8299   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1405   -0.4178   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8771    0.5140    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1649    0.9413    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4036   -1.8670    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6998   -0.0107    3.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2836   -0.7434    4.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8564   -1.8098    4.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296   -2.8964    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.0621   -2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.4600   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.1119   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.4293   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    1.2284    1.2956 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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  1  0
 15 16  1  0
 16 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 46 10  1  0
 40 29  1  0
 47 12  1  0
 41 31  1  0
 47 15  1  0
 41 34  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  1
 11 68  1  0
 11 69  1  0
 12 70  1  1
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  6
 16 76  1  6
 42111  1  6
 43112  1  0
 43113  1  0
 43114  1  0
 46115  1  0
 20 77  1  1
 21 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  6
 30 96  1  0
 30 97  1  0
 31 98  1  6
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  1
 35104  1  0
 35105  1  0
 36106  1  1
 37107  1  0
 37108  1  0
 37109  1  0
 40110  1  0
M  END


  Mrv1652309072205192D          

 47 52  0  0  1  0            999 V2000
   -9.1239   -7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3392   -6.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -7.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9415   -7.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3284   -7.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438   -7.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -8.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461   -7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -8.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -8.0429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5768   -7.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -6.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4567   -6.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -7.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2498   -7.5330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9643   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -6.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -7.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -7.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1090   -6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235   -5.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9950   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155   -4.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -5.7434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9357   -5.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1072   -6.8054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8918   -7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4941   -7.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   -7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235   -7.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   -6.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9643   -8.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -8.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -8.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -7.5330    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  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  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 39 41  1  0  0  0  0
 31 41  1  6  0  0  0
 34 41  1  6  0  0  0
 16 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 10 46  1  0  0  0  0
 45 47  1  0  0  0  0
 12 47  1  6  0  0  0
 15 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0242891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@H]([C@@H](C)N=C(N1)N23)C(=O)OC(C)CCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)N=C(N1)N23

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N6O2/c1-5-6-7-8-9-12-15-19-31-26-34-22-23-35-36(29(4)41-39(43-31)45(34)35)37(46)47-28(3)17-14-11-10-13-16-18-30-25-33-21-20-32-24-27(2)40-38(42-30)44(32)33/h27-36H,5-26H2,1-4H3,(H,40,42)(H,41,43)/t27-,28?,29+,30+,31+,32+,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
SIXNJAZDRWJYIP-QHKXGOAWSA-N

> <FORMULA>
C39H68N6O2

> <MOLECULAR_WEIGHT>
653.013

> <EXACT_MASS>
652.540375454

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.51815316403686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-8-en-6-yl]nonan-2-yl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

> <JCHEM_LOGP>
7.954924730333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.963861851645754

> <JCHEM_POLAR_SURFACE_AREA>
81.55999999999999

> <JCHEM_REFRACTIVITY>
191.08439999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-8-en-6-yl]nonan-2-yl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.031 -13.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.567 -12.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.422 -13.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.958 -13.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.813 -14.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.348 -13.904   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.204 -14.935   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.739 -14.459   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.595 -15.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.130 -15.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.810 -13.507   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.345 -13.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.719 -11.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.188 -11.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.867 -13.292   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.466 -14.062   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.800 -13.292   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.800 -11.752   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.134 -14.062   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.467 -13.292   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.467 -11.752   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.801 -14.062   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.135 -13.292   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.468 -14.062   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.802 -13.292   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.136 -14.062   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.469 -13.292   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.803 -14.062   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.137 -13.292   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.137 -11.752   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.470 -10.982   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.791  -9.475   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.322  -9.314   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.949 -10.721   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.413 -11.197   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.733 -12.703   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.198 -13.179   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      19.589 -13.734   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      17.804 -13.292   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      16.470 -14.062   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      17.804 -11.752   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       0.466 -15.602   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.800 -16.372   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -0.867 -16.372   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -2.521 -15.568   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -3.986 -16.044   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -2.201 -14.062   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   46                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   47                                                  
CONECT   16   15   17   42                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   29                                                       
CONECT   41   39   31   34                                                  
CONECT   42   16   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   10                                                       
CONECT   47   45   12   15                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₈N₆O₂

Average Mass

653.0130 Da

Monoisotopic Mass

652.54038 Da

IUPAC Name

9-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-8-en-6-yl]nonan-2-yl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

Traditional Name

9-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-8-en-6-yl]nonan-2-yl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@H]([C@@H](C)N=C(N1)N23)C(=O)OC(C)CCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)N=C(N1)N23

InChI Identifier

InChI=1S/C39H68N6O2/c1-5-6-7-8-9-12-15-19-31-26-34-22-23-35-36(29(4)41-39(43-31)45(34)35)37(46)47-28(3)17-14-11-10-13-16-18-30-25-33-21-20-32-24-27(2)40-38(42-30)44(32)33/h27-36H,5-26H2,1-4H3,(H,40,42)(H,41,43)/t27-,28?,29+,30+,31+,32+,33-,34-,35-,36-/m0/s1

InChI Key

SIXNJAZDRWJYIP-QHKXGOAWSA-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
Monanchora arbuscula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

1,3-diazinane
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Guanidine
Tertiary amine
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	7.95	ChemAxon
pKa (Strongest Basic)	11.96	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.56 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	191.08 m³·mol⁻¹	ChemAxon
Polarizability	81.52 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

24665549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46882528

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Santos MF, Harper PM, Williams DE, Mesquita JT, Pinto EG, da Costa-Silva TA, Hajdu E, Ferreira AG, Santos RA, Murphy PJ, Andersen RJ, Tempone AG, Berlinck RG: Anti-parasitic Guanidine and Pyrimidine Alkaloids from the Marine Sponge Monanchora arbuscula. J Nat Prod. 2015 May 22;78(5):1101-12. doi: 10.1021/acs.jnatprod.5b00070. Epub 2015 Apr 29. [PubMed:25924111 ]
Arevabini C, Crivelenti YD, de Abreu MH, Bitencourt TA, Santos MF, Berlinck RG, Hajdu E, Beleboni RO, Fachin AL, Marins M: Antifungal activity of metabolites from the marine sponges Amphimedon sp. and Monanchora arbuscula against Aspergillus flavus strains isolated from peanuts (Arachis hypogaea). Nat Prod Commun. 2014 Jan;9(1):33-6. [PubMed:24660456 ]
LOTUS database [Link]

Showing NP-Card for 9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate (NP0242891)

MOL for NP0242891 (9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D MOL for NP0242891 (9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D SDF for NP0242891 (9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D-SDF for NP0242891 (9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

PDB for NP0242891 (9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D PDB for NP0242891 (9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

SMILES for NP0242891 (9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

INCHI for NP0242891 (9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

Structure for NP0242891 (9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)

3D Structure for NP0242891 (9-[(1r,4s,6r,10s)-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-8-en-6-yl]nonan-2-yl (1s,4s,5s,6r,10r)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-7-ene-5-carboxylate)