NP-MRD: Showing NP-Card for Japindine (NP0067732)

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Record Information

Version

2.0

Created at

2022-04-28 12:34:56 UTC

Updated at

2022-04-28 12:34:56 UTC

NP-MRD ID

NP0067732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Japindine

Description

N-[(1R,2R,5R,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]-N'-[(1S,2R,5S,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]-N-methylcarbamimidothioic acid belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom. Japindine is found in Chonemorpha macrophylla . Based on a literature review very few articles have been published on N-[(1R,2R,5R,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]-N'-[(1S,2R,5S,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]-N-methylcarbamimidothioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214342D          

 53 60  0  0  1  0            999 V2000
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1966    3.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    4.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253    6.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0375    6.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5693    5.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890    4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1503    7.0969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4079    7.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    6.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8778    7.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9046    8.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    8.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039    8.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5785    7.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    6.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    4.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 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
  7 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  6  0  0  0
 12 23  1  6  0  0  0
  5 24  1  1  0  0  0
  2 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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  1  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  1  0  0  0
 41 51  1  1  0  0  0
 32 52  1  6  0  0  0
 28 53  1  0  0  0  0
M  END

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
   11.3979    0.3835   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5438   -0.4068    0.2311 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2149    0.1821    0.5857 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2752    1.5220    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8222    2.0112    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862    1.5473   -0.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9298    1.3431   -0.4596 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2195    2.6434   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    2.6710    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    1.3988   -0.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8374    1.1267   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    0.1890   -1.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2638   -0.2252   -2.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.9299   -3.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.0963   -5.1006 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.5389   -2.9607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -2.2400   -3.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -1.5088   -1.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6341   -2.4639   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -1.9547   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -0.5209   -1.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2966    0.2209   -2.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    0.1324   -0.7230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4080    0.0242    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393   -0.2728    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315   -0.9091    0.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1296   -0.9753    0.8664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3394   -0.9587    2.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0619    0.3150    2.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9361    0.4924    1.4177 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2835   -0.0506    1.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4763   -1.4855    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9049    0.7239    2.6728 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0020    2.1253    2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2517    0.2755    2.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0767    0.0730    0.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8043   -0.4386   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2831    1.2855   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2118    0.9802   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -0.3859   -1.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7996   -0.1418   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -0.9083   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -1.0477   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    0.1813    0.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3511   -0.0342    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    0.3824    0.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1544   -0.8713    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591   -0.9301   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    0.2655   -0.4634 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7848    0.3704   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182   -0.7943    1.3921 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8137    0.2820    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6491   -1.7554    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.4853   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8855    2.2596    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3079    1.6241    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8497    0.8108   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0509    2.9357   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    3.4976   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    2.8485    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    1.4943    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.0404   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    0.6900   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.8288   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    0.1134   -3.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -2.5301   -4.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -3.2106   -3.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -1.5766   -4.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -1.9322   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9089    0.2184    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8554   -2.1853    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4446   -1.7742    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5284   -1.7673    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9199    2.5707    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53135  1  0
 53136  1  0
 53137  1  0
M  END


  Mrv1652304282214342D          

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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  5 24  1  1  0  0  0
  2 25  1  6  0  0  0
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 33 34  1  1  0  0  0
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 41 51  1  1  0  0  0
 32 52  1  6  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@@]4(C)[C@H]3CC[C@]12C)NC(=S)N(C)[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]23)C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H84N4S/c1-30(50(7)8)38-16-18-40-36-14-12-32-28-34(20-24-45(32,3)42(36)22-26-47(38,40)5)49-44(53)52(11)35-21-25-46(4)33(29-35)13-15-37-41-19-17-39(31(2)51(9)10)48(41,6)27-23-43(37)46/h30-43H,12-29H2,1-11H3,(H,49,53)/t30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43-,45-,46-,47-,48-/m1/s1

> <INCHI_KEY>
ODRPJTSLIXXRAO-HNQFXEJISA-N

> <FORMULA>
C48H84N4S

> <MOLECULAR_WEIGHT>
749.29

> <EXACT_MASS>
748.641669895

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
93.03149521032863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2R,5R,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-3-[(1S,2R,5S,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-1-methylthiourea

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
10.210585390333335

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.165440166897277

> <JCHEM_PKA_STRONGEST_BASIC>
10.601238109187435

> <JCHEM_POLAR_SURFACE_AREA>
21.75

> <JCHEM_REFRACTIVITY>
230.6242

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2R,5R,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-3-[(1S,2R,5S,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-1-methylthiourea

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.651   7.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.167   7.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.160   6.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.690   8.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.697  10.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.221  11.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.737  11.722   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.729  10.545   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.206   9.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.947  13.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.561  13.919   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.494  12.809   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.305  13.974   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      20.355  15.513   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      21.713  16.239   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.047  16.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.613  13.161   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.216  12.150   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.683   7.648   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      15.597   3.032   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0      13.089   3.938   0.000  0.00  0.00           S+0
HETATM   28  N   UNK     0      13.558   1.312   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       0.452  -1.269   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.128   0.157   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   24                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13   15   23                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23   12                                                            
CONECT   24    5                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   53                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38   52                                             
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   32   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   45   51                                             
CONECT   42   41   37   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41   46                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   41                                                            
CONECT   52   32                                                            
CONECT   53   28                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Value	Source
N-[(1R,2R,5R,7S,10R,11R,14S,15S)-14-[(1R)-1-(Dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]-n'-[(1S,2R,5S,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]-N-methylcarbamimidothioate	Generator

Chemical Formula

C₄₈H₈₄N₄S

Average Mass

749.2900 Da

Monoisotopic Mass

748.64167 Da

IUPAC Name

1-[(1R,2R,5R,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-3-[(1S,2R,5S,7S,10R,11R,14S,15S)-14-[(1R)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-1-methylthiourea

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@@]4(C)[C@H]3CC[C@]12C)NC(=S)N(C)[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]23)C1)N(C)C

InChI Identifier

InChI=1S/C48H84N4S/c1-30(50(7)8)38-16-18-40-36-14-12-32-28-34(20-24-45(32,3)42(36)22-26-47(38,40)5)49-44(53)52(11)35-21-25-46(4)33(29-35)13-15-37-41-19-17-39(31(2)51(9)10)48(41,6)27-23-43(37)46/h30-43H,12-29H2,1-11H3,(H,49,53)/t30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43-,45-,46-,47-,48-/m1/s1

InChI Key

ODRPJTSLIXXRAO-HNQFXEJISA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Chonemorpha macrophylla	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Azasteroids and derivatives

Direct Parent

Azasteroids and derivatives

Alternative Parents

Substituents

22-azasteroid
Pregnane-skeleton
Steroidal alkaloid
Pregnane-type alkaloid
Azasteroid
Alkaloid or derivatives
Tertiary aliphatic amine
Tertiary amine
Isothiourea
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Amine
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	7.4	ALOGPS
logP	10.21	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	14.17	ChemAxon
pKa (Strongest Basic)	10.6	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	21.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	230.62 m³·mol⁻¹	ChemAxon
Polarizability	93.03 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

162945792

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Japindine (NP0067732)

MOL for NP0067732 (Japindine)

3D MOL for NP0067732 (Japindine)

3D SDF for NP0067732 (Japindine)

3D-SDF for NP0067732 (Japindine)

PDB for NP0067732 (Japindine)

3D PDB for NP0067732 (Japindine)

SMILES for NP0067732 (Japindine)

INCHI for NP0067732 (Japindine)

Structure for NP0067732 (Japindine)

3D Structure for NP0067732 (Japindine)