NP-MRD: Showing NP-Card for 2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid (NP0275501)

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Record Information

Version

2.0

Created at

2022-09-08 23:16:03 UTC

Updated at

2022-09-08 23:16:03 UTC

NP-MRD ID

NP0275501

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid

Description

5-Carbamimidamido-2-[(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]pentanoic acid belongs to the class of organic compounds known as himachalane and lippifoliane sesquiterpenoids. These are sesquiterpenoids with a structure based on either the himachalane or the lippifoliane skeleton. 2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid is found in Bufo gargarizans. 5-Carbamimidamido-2-[(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]pentanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191518502D          

 51 55  0  0  0  0            999 V2000
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599   -4.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583   -3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599   -1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6132   -4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0612   -4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3161   -5.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1231   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3780   -6.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6751   -5.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4202   -4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    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  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
   13.2018    3.3580   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.4904   -1.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9472    1.3313   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1552    0.2065   -2.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3171    1.1563    0.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9699    1.6229    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    1.3361    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4955   -0.1255    1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025   -0.9202    1.0728 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2277   -0.4624    1.1824 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.0981    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977   -0.1897   -1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3565    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.6072   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -0.6249   -1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -1.8231   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -1.7475   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -0.8454    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -1.0573    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.9524    1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.2640   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -0.4234   -0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6369   -0.7326   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -0.2993   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -0.4699   -0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6724   -1.9213    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -0.2186   -0.6369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1333   -0.6752    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    0.2347    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8556    1.0554   -0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3937    2.3369    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0526    0.4556   -0.8559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9938   -0.2524   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8441   -1.5387    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7876   -2.1591    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9157   -1.4445    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7937   -1.9887    2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0518   -0.2223    1.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1649    0.3877    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4654   -0.3366   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4249    0.6544   -2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670    1.4390   -1.2895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1346    2.7975   -1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033    1.1981   -1.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7925    2.2221   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    1.7140    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    0.4692    0.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1223   -0.2481    1.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.8233    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6627   -2.3424    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312   -2.9504    1.9330 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8541   -3.0404    1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7127   -0.5937   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521    0.1831   -2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8464    0.6864    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    1.1779   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9358    2.7295    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    1.8357    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4725    1.7646    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5508   -0.5019    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2646   -0.3068    3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9667   -0.8812    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876   -0.3937    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    1.2604    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   -0.4468    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    1.2772   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909    1.2674   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -0.3245   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.8383   -2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -2.6252   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167   -2.2912   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -2.7681   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -1.4569   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.2418    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.2061    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.2325    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.1287   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -1.7953   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -0.8309   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    0.7961   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -2.4877   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -2.0383    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487   -2.4818   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -0.8679   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947   -1.6883    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813   -0.8595    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0063   -0.3160    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7969    0.9378    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3006    2.0090    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6336    3.1016   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6737    2.6874    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5570    1.3554   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9567   -2.0923    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6377   -3.1922    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4048    1.4016    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9120   -1.2235   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1895   -0.6242   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9666    1.3137   -3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5969    0.1247   -3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1158    2.9660   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538    1.2516   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460    2.9265    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5310    1.6385    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    2.5318    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    0.3895    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    1.6137   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    1.1254    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0612   -3.7901    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  1
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 10  9  1  0
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  6  5  1  0
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  3  2  2  0
  9 50  1  0
 50 52  1  0
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 44 42  1  0
 42 43  1  6
 42 41  1  0
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 44101  1  6
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
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 49107  1  0
 49108  1  0
 22 76  1  1
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 18 74  1  0
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 17 72  1  0
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 10 63  1  0
  9 62  1  6
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  5 55  1  0
  4 53  1  0
  4 54  1  0
  2  1  1  0
 52109  1  0
 43100  1  0
 41 98  1  0
 41 99  1  0
 40 96  1  0
 40 97  1  0
 32 92  1  6
 39 95  1  0
 35 94  1  0
 34 93  1  0
M  END


  Mrv1533004191518502D          

 51 55  0  0  0  0            999 V2000
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   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599   -4.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583   -3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3583   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599   -1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6132   -4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0612   -4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3161   -5.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1231   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3780   -6.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6751   -5.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4202   -4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    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  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275501

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC3C(CCC4(O)CC(CCC34C)OC(=O)CCCCCCC(=O)NC(CCCNC(N)=N)C(O)=O)C1(O)CCC2C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H58N4O9/c1-35-17-13-25(51-32(45)10-6-4-3-5-9-30(43)42-29(33(46)47)8-7-21-41-34(39)40)22-37(35,48)19-15-28-27(35)14-18-36(2)26(16-20-38(28,36)49)24-11-12-31(44)50-23-24/h11-12,23,25-29,48-49H,3-10,13-22H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)

> <INCHI_KEY>
NVQQTFUNFWUIQD-UHFFFAOYSA-N

> <FORMULA>
C38H58N4O9

> <MOLECULAR_WEIGHT>
714.901

> <EXACT_MASS>
714.420379464

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.52808705108453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-8-oxooctanamido)pentanoic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
0.9971961646385185

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.965347548542812

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.695885996652892

> <JCHEM_PKA_STRONGEST_BASIC>
12.13959035919641

> <JCHEM_POLAR_SURFACE_AREA>
221.35999999999999

> <JCHEM_REFRACTIVITY>
199.14520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-(8-{[7,11-dihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-8-oxooctanamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.165  -7.692   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.469  -6.636   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.374  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.469  -4.144   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -16.165  -3.088   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -17.945  -8.101   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.914  -9.245   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -17.390 -10.710   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -18.896 -11.030   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -19.372 -12.494   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -19.927  -9.885   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.451  -8.421   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      10.669  -1.540   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      13.337  -1.540   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      12.003  -3.850   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   15   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29    5   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   41   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
5-Carbamimidamido-2-[(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]pentanoate	Generator
5-Carbamimidamido-2-[(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]pentanoate	Generator

Chemical Formula

C₃₈H₅₈N₄O₉

Average Mass

714.9010 Da

Monoisotopic Mass

714.42038 Da

IUPAC Name

5-carbamimidamido-2-(8-{[7,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-8-oxooctanamido)pentanoic acid

Traditional Name

5-carbamimidamido-2-(8-{[7,11-dihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-8-oxooctanamido)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4(O)CC(CCC34C)OC(=O)CCCCCCC(=O)NC(CCCNC(N)=N)C(O)=O)C1(O)CCC2C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C38H58N4O9/c1-35-17-13-25(51-32(45)10-6-4-3-5-9-30(43)42-29(33(46)47)8-7-21-41-34(39)40)22-37(35,48)19-15-28-27(35)14-18-36(2)26(16-20-38(28,36)49)24-11-12-31(44)50-23-24/h11-12,23,25-29,48-49H,3-10,13-22H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)

InChI Key

NVQQTFUNFWUIQD-UHFFFAOYSA-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
Bufo gargarizans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as himachalane and lippifoliane sesquiterpenoids. These are sesquiterpenoids with a structure based on either the himachalane or the lippifoliane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Himachalane and lippifoliane sesquiterpenoids

Alternative Parents

Substituents

Lippifoliane sesquiterpenoid
Cyclohexenone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.13	ALOGPS
logP	1	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	12.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	199.15 m³·mol⁻¹	ChemAxon
Polarizability	79.53 Å³	ChemAxon
Number of Rings	5	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

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

13832048

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid (NP0275501)

MOL for NP0275501 (2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid)

3D MOL for NP0275501 (2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid)

3D SDF for NP0275501 (2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid)

3D-SDF for NP0275501 (2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid)

PDB for NP0275501 (2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid)

3D PDB for NP0275501 (2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid)

SMILES for NP0275501 (2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid)

INCHI for NP0275501 (2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid)

Structure for NP0275501 (2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid)

3D Structure for NP0275501 (2-[(8-{[3a,5a-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-8-oxooctylidene)amino]-5-carbamimidamidopentanoic acid)