NP-MRD: Showing NP-Card for 2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid (NP0278177)

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Record Information

Version

2.0

Created at

2022-09-09 03:06:36 UTC

Updated at

2022-09-09 03:06:37 UTC

NP-MRD ID

NP0278177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid

Description

5-Carbamimidamido-2-[(4-{[11,17-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-4-oxobutylidene)amino]pentanoic acid belongs to the class of organic compounds known as betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots. 2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid is found in Bufo gargarizans. 5-Carbamimidamido-2-[(4-{[11,17-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-4-oxobutylidene)amino]pentanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518172D          

 47 51  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
   -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
   -6.4302   -3.7125    0.0000 O   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
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 10 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  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
   11.9581    3.1220    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5728    2.4216    1.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3372    2.0521    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1898    1.1120   -0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2546    2.6213   -0.6606 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9890    1.9402   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275    1.9288    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841    1.3216    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700   -0.0875    0.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6692   -0.5846    0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973   -1.0347    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -0.3716    0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -2.5186   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -2.9541    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -2.2089   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -1.5015   -1.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -2.0552   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -1.4044   -0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8975   -2.2358   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -2.0068    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -0.6231    0.6868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5573   -0.3411    2.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -0.5524    0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8419    0.2950   -1.1936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9151    1.4884   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    0.8370   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    0.2914    0.1971 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0148   -0.2198    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048    0.7270   -1.5858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2853    0.6698   -3.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747    2.1289   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0301    2.0076   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5248    0.7194   -1.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7801    0.2634   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7333    1.1888   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9390    0.8469    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1717   -0.5100    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2665   -0.8784    0.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2605   -1.3746    0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1226   -1.0459   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313   -0.1743   -1.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3339   -1.3771   -2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395   -0.6116    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158   -0.2121    0.9411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9283   -0.9601    2.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -1.0556    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4193   -2.2700    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0516   -0.7684    1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0787    0.7614   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9277    0.7346   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3816    3.5491   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369    2.4597   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2197    0.8743   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2614    3.0121    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348    1.4612    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5949    1.3787    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795    0.0882   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251    0.6588    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -3.1056    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269   -2.5480   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5278   -0.9392   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -3.3190   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7741   -1.2475    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -1.6108   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -0.3571   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0694    2.0588   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7648    1.6109   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6305    2.8186   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    2.6183   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2332   -1.7341    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    0.8412    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558   -0.8542    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287   -1.0406    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  6
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  1
 18 17  1  0
 17 15  1  0
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  8  7  1  0
  7  6  1  0
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 42 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  1
 45 96  1  0
 23 72  1  6
 24 73  1  6
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  1
 28 79  1  0
 28 80  1  0
 18 64  1  6
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 14 62  1  0
 14 63  1  0
 13 60  1  0
 13 61  1  0
 10 59  1  0
  9 58  1  6
  8 56  1  0
  8 57  1  0
  7 54  1  0
  7 55  1  0
  6 52  1  0
  6 53  1  0
  5 51  1  0
  4 49  1  0
  4 50  1  0
  2  1  1  0
 48 97  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  6
 40 89  1  0
 36 88  1  0
 35 87  1  0
M  END


  Mrv1533004171518172D          

 47 51  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
   -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
   -6.4302   -3.7125    0.0000 O   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
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 10 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  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(O)C3C(CCC4CC(CCC34C)OC(=O)CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1(O)CCC2C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O9/c1-32-13-11-21(47-28(42)10-8-26(40)38-24(30(43)44)4-3-15-37-31(35)36)16-20(32)6-7-23-29(32)25(39)17-33(2)22(12-14-34(23,33)45)19-5-9-27(41)46-18-19/h5,9,18,20-25,29,39,45H,3-4,6-8,10-17H2,1-2H3,(H,38,40)(H,43,44)(H4,35,36,37)

> <INCHI_KEY>
PEDUWTJUACTTDA-UHFFFAOYSA-N

> <FORMULA>
C34H50N4O9

> <MOLECULAR_WEIGHT>
658.793

> <EXACT_MASS>
658.357779206

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.53463130145786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-(4-{[11,17-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanamido)pentanoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
-0.8577376165729416

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.80295500302213

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.21562181786906

> <JCHEM_PKA_STRONGEST_BASIC>
12.139276204446112

> <JCHEM_POLAR_SURFACE_AREA>
221.35999999999999

> <JCHEM_REFRACTIVITY>
180.84919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamimidamido-2-(4-{[11,17-dihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-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  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+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  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.002  -1.540   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   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   10   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   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   37   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
5-Carbamimidamido-2-[(4-{[11,17-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]pentanoate	Generator
5-Carbamimidamido-2-[(4-{[11,17-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-4-oxobutylidene)amino]pentanoate	Generator

Chemical Formula

C₃₄H₅₀N₄O₉

Average Mass

658.7930 Da

Monoisotopic Mass

658.35778 Da

IUPAC Name

5-carbamimidamido-2-(4-{[11,17-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanamido)pentanoic acid

Traditional Name

5-carbamimidamido-2-(4-{[11,17-dihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanamido)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3C(CCC4CC(CCC34C)OC(=O)CCC(=O)NC(CCCNC(N)=N)C(O)=O)C1(O)CCC2C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C34H50N4O9/c1-32-13-11-21(47-28(42)10-8-26(40)38-24(30(43)44)4-3-15-37-31(35)36)16-20(32)6-7-23-29(32)25(39)17-33(2)22(12-14-34(23,33)45)19-5-9-27(41)46-18-19/h5,9,18,20-25,29,39,45H,3-4,6-8,10-17H2,1-2H3,(H,38,40)(H,43,44)(H4,35,36,37)

InChI Key

PEDUWTJUACTTDA-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 betacyanins and derivatives. These are organic compounds containing a glycoside of indolium-2-carboxylic acid attached, with the nitrogen ring of the indolium ring attached to an ethylpyridine-2,6-dicarboxylic acid derivative. Betacyanins are red nitrogenous pigments found in certain plants, such as beetroots.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Betalains

Sub Class

Betacyanins and derivatives

Direct Parent

Betacyanins and derivatives

Alternative Parents

Substituents

Betacyanin
Pentacarboxylic acid or derivatives
Phenolic glycoside
Indolecarboxylic acid
Indolecarboxylic acid derivative
Disaccharide
Glycosyl compound
O-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Indole or derivatives
Phenoxide
Tetrahydropyridine
Hydropyridine
Oxane
Benzenoid
1,3-dicarbonyl compound
Amino acid
Secondary alcohol
Shiff base
Carboxylic acid ester
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid
Acetal
Secondary amine
Enamine
Secondary aliphatic amine
Organic zwitterion
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Alcohol
Amine
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.7	ALOGPS
logP	-0.86	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.22	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	12	ChemAxon
Refractivity	180.85 m³·mol⁻¹	ChemAxon
Polarizability	71.53 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid (NP0278177)

MOL for NP0278177 (2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

3D MOL for NP0278177 (2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

3D SDF for NP0278177 (2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

3D-SDF for NP0278177 (2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

PDB for NP0278177 (2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

3D PDB for NP0278177 (2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

SMILES for NP0278177 (2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

INCHI for NP0278177 (2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

Structure for NP0278177 (2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)

3D Structure for NP0278177 (2-[(4-{[3a,10-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-1-hydroxy-4-oxobutylidene)amino]-5-carbamimidamidopentanoic acid)