NP-MRD: Showing NP-Card for JSTX 1 (NP0068063)

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Record Information

Version

2.0

Created at

2022-04-28 13:04:09 UTC

Updated at

2022-04-28 13:04:09 UTC

NP-MRD ID

NP0068063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JSTX 1

Description

(2R)-N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. JSTX 1 is found in Nephila clavata. Based on a literature review very few articles have been published on (2R)-N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215042D          

 33 33  0  0  1  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    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
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  3 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END

     RDKit          3D

 71 71  0  0  0  0  0  0  0  0999 V2000
   -6.1769    2.3466   -2.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8599    2.0242   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228    2.6377    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8168    2.2040    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    0.7247    0.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    0.3259    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792   -1.0993    1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -2.1908    1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -2.5569    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -1.6258   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -2.0516   -1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -3.1583   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -2.6938    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -1.5690   -0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.9283    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -1.3816    1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    0.1804   -0.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5787    1.5149   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.8157   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    3.0935   -0.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    1.0941   -1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    0.3048    0.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    0.2493    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.0893   -1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    0.3717    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    0.2902    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522    1.4447    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0224    1.3909   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5220    0.2102   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    0.1590   -1.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971   -0.9352   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264   -0.8992   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -2.1103    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057    2.4165   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820    1.8730   -2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    0.9426   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8703    2.5154   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9065    2.5375    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806    3.7461   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    2.7331    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210    2.4270   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    0.7016    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479    0.8998    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    0.6533    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2407   -1.2368    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167   -1.4148    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033   -3.1429    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -2.1257    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -3.5257    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -2.8947   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -1.2487    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -2.4880   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401   -1.1719   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -4.0638   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -3.3969   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -3.5385    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -2.3418    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -1.3690   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    0.0151   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    2.3250   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    1.7598    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    3.9325   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    3.1658   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.4301    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701   -0.4248    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    1.3356    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    2.4027    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5978    2.2860   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5842    0.0244   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -1.8571   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023   -2.1533    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 32  2  0
 32 33  1  0
 32 31  1  0
 31 29  2  0
 29 30  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 17 59  1  6
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 25 65  1  0
 25 66  1  0
 33 71  1  0
 31 70  1  0
 30 69  1  0
 28 68  1  0
 27 67  1  0
M  END


  Mrv1652304282215042D          

 33 33  0  0  1  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    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
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    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
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  3 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCNCCCCNCCCNC(=O)[C@@H](CC(N)=O)NC(=O)CC1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H38N6O5/c23-7-3-10-25-8-1-2-9-26-11-4-12-27-22(33)18(15-20(24)31)28-21(32)13-16-5-6-17(29)14-19(16)30/h5-6,14,18,25-26,29-30H,1-4,7-13,15,23H2,(H2,24,31)(H,27,33)(H,28,32)/t18-/m1/s1

> <INCHI_KEY>
TUMAXFFYTTVTBD-GOSISDBHSA-N

> <FORMULA>
C22H38N6O5

> <MOLECULAR_WEIGHT>
466.583

> <EXACT_MASS>
466.290368348

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.13366976770243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-[2-(2,4-dihydroxyphenyl)acetamido]butanediamide

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-3.964728149149072

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
10.06909936190749

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.117749892891416

> <JCHEM_PKA_STRONGEST_BASIC>
10.998319709184592

> <JCHEM_POLAR_SURFACE_AREA>
191.82999999999998

> <JCHEM_REFRACTIVITY>
125.84069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-[2-(2,4-dihydroxyphenyl)acetamido]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.001   5.390   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      20.005   5.390   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      25.340   5.390   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   33                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    3                                                            
CONECT   33    1                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Value	Source
(2R)-N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidate	Generator

Chemical Formula

C₂₂H₃₈N₆O₅

Average Mass

466.5830 Da

Monoisotopic Mass

466.29037 Da

IUPAC Name

(2R)-N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-[2-(2,4-dihydroxyphenyl)acetamido]butanediamide

Traditional Name

(2R)-N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2-[2-(2,4-dihydroxyphenyl)acetamido]succinamide

CAS Registry Number

Not Available

SMILES

NCCCNCCCCNCCCNC(=O)[C@@H](CC(N)=O)NC(=O)CC1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C22H38N6O5/c23-7-3-10-25-8-1-2-9-26-11-4-12-27-22(33)18(15-20(24)31)28-21(32)13-16-5-6-17(29)14-19(16)30/h5-6,14,18,25-26,29-30H,1-4,7-13,15,23H2,(H2,24,31)(H,27,33)(H,28,32)/t18-/m1/s1

InChI Key

TUMAXFFYTTVTBD-GOSISDBHSA-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
Nephila clavata	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-0.35	ALOGPS
logP	-4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	11	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	191.83 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	125.84 m³·mol⁻¹	ChemAxon
Polarizability	52.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

13873019

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for JSTX 1 (NP0068063)

MOL for NP0068063 (JSTX 1)

3D MOL for NP0068063 (JSTX 1)

3D SDF for NP0068063 (JSTX 1)

3D-SDF for NP0068063 (JSTX 1)

PDB for NP0068063 (JSTX 1)

3D PDB for NP0068063 (JSTX 1)

SMILES for NP0068063 (JSTX 1)

INCHI for NP0068063 (JSTX 1)

Structure for NP0068063 (JSTX 1)

3D Structure for NP0068063 (JSTX 1)