NP-MRD: Showing NP-Card for (2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid (NP0233200)

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Record Information

Version

2.0

Created at

2022-09-06 14:43:03 UTC

Updated at

2022-09-06 14:43:03 UTC

NP-MRD ID

NP0233200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid

Description

Hibispeptin A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid is found in Hibiscus syriacus. (2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid was first documented in 2014 (PMID: 25487778). Based on a literature review very few articles have been published on Hibispeptin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216432D          

 53 57  0  0  1  0            999 V2000
    4.8015    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549   -0.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329   -3.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -4.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -4.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -5.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -6.0717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1228   -6.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149   -7.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -6.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -6.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992   -7.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -8.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -7.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -5.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -5.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336   -4.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -4.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5500   -5.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -5.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -4.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -3.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -2.6361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6217   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -2.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    0.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    1.1136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6382    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 35 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
 37 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 46  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 48 53  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    4.7470   -1.8290    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -1.3748    1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.1735    0.5596 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5314   -3.3128   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -3.2003   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -4.1980   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -5.3123    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -5.4573    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -4.4410    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -4.5838    1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -4.3715   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -4.8348    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -4.1225   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   -2.7502   -1.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -1.7745   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -1.1862   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -1.1692   -0.1964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0532   -1.8768    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3866   -1.9481    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8386   -2.9754   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -3.0033   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9728   -1.9410   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5483   -0.8961   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2718   -0.8947    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358    0.2070   -0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    1.2451   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795    2.0608   -1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9775    3.9456   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    2.8950   -2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    1.6896   -1.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    0.5581   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7996   -0.2019   -0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    0.7519   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    2.0542   -0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    0.4786   -0.6058 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2480    2.3508    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.2692   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8019    3.2393   -2.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2130   -0.6099   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6692    0.3079    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963    3.1580    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2760    2.5789    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    2.9249   -2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 29 30  1  0
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 51 52  1  0
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 44  3  1  0
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 10  5  1  0
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  1 54  1  0
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 36 88  1  0
 37 89  1  1
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 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 44 96  1  1
 47 97  1  0
 48 98  1  6
 49 99  1  0
 49100  1  0
 50101  1  0
 50102  1  0
 52103  1  0
M  END


  Mrv1652309062216432D          

 53 57  0  0  1  0            999 V2000
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    5.9034   -8.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1342   -5.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5336   -4.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -4.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5500   -5.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -5.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -4.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -3.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -2.6361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6217   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -2.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    0.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    1.1136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6382    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 35 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
 37 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 46  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 48 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC2=CC(=CC=C2O)C(=O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)C1N=C(O)[C@@H]1CCC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C39H50N6O8/c1-4-24-19-26-20-25(12-14-31(26)46)32(47)21-40-35(49)29(18-23-9-6-5-7-10-23)42-37(51)28(17-22(2)3)43-38(52)30-11-8-16-45(30)39(53)34(24)44-36(50)27-13-15-33(48)41-27/h5-7,9-10,12,14,20,22,24,27-30,34,46H,4,8,11,13,15-19,21H2,1-3H3,(H,40,49)(H,41,48)(H,42,51)(H,43,52)(H,44,50)/t24?,27-,28-,29-,30-,34?/m0/s1

> <INCHI_KEY>
AJDZZZMMMKAKLQ-RPDZIHOMSA-N

> <FORMULA>
C39H50N6O8

> <MOLECULAR_WEIGHT>
730.863

> <EXACT_MASS>
730.369012594

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.17809808757931

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(10S,13S,16S)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0^{6,10}]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidic acid

> <JCHEM_LOGP>
5.120971856398041

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.679985868006536

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2147685502874728

> <JCHEM_PKA_STRONGEST_BASIC>
1.9711572894596738

> <JCHEM_POLAR_SURFACE_AREA>
220.56

> <JCHEM_REFRACTIVITY>
196.70370000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(10S,13S,16S)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0^{6,10}]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       8.963   0.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.717  -0.163   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.879  -1.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.265  -1.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.331  -2.137   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.602  -3.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.932  -5.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.507  -4.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.446  -3.762   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.857  -2.339   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.796  -1.118   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.820  -6.212   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.341  -5.781   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.187  -7.707   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.075  -8.773   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.441 -10.269   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.920 -10.699   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.329 -11.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.696 -12.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.174 -13.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.286 -12.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.765 -12.625   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.132 -14.121   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.020 -15.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.541 -14.756   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.851 -10.904   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.484  -9.408   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.596  -8.342   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.005  -8.977   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.893 -10.043   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.415  -9.612   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.303 -10.678   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.048  -8.117   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.639  -7.482   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.751  -6.416   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.229  -6.847   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.384  -4.921   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.027  -4.192   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.301  -2.677   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.636  -2.573   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.496  -3.855   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       5.130  -2.360   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.651  -1.929   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.242  -1.294   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       5.843   0.193   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       4.355   0.591   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.266  -0.498   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.956   2.079   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.925   3.276   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.086   4.567   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.598   4.168   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.401   5.137   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       2.518   2.630   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   18   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   48                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀N₆O₈

Average Mass

730.8630 Da

Monoisotopic Mass

730.36901 Da

IUPAC Name

(2S)-N-[(10S,13S,16S)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0^{6,10}]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1CC2=CC(=CC=C2O)C(=O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)C1N=C(O)[C@@H]1CCC(O)=N1

InChI Identifier

InChI=1S/C39H50N6O8/c1-4-24-19-26-20-25(12-14-31(26)46)32(47)21-40-35(49)29(18-23-9-6-5-7-10-23)42-37(51)28(17-22(2)3)43-38(52)30-11-8-16-45(30)39(53)34(24)44-36(50)27-13-15-33(48)41-27/h5-7,9-10,12,14,20,22,24,27-30,34,46H,4,8,11,13,15-19,21H2,1-3H3,(H,40,49)(H,41,48)(H,42,51)(H,43,52)(H,44,50)/t24?,27-,28-,29-,30-,34?/m0/s1

InChI Key

AJDZZZMMMKAKLQ-RPDZIHOMSA-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
Hibiscus syriacus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
Macrolactam
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
2-pyrrolidone
Pyrrolidone
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
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	5.12	ChemAxon
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	1.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	196.7 m³·mol⁻¹	ChemAxon
Polarizability	76.18 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

8994016

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10818712

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

He G, Zhang SY, Nack WA, Pearson R, Rabb-Lynch J, Chen G: Total synthesis of hibispeptin A via Pd-catalyzed C(sp3)-H arylation with sterically hindered aryl iodides. Org Lett. 2014 Dec 19;16(24):6488-91. doi: 10.1021/ol503347d. Epub 2014 Dec 9. [PubMed:25487778 ]
LOTUS database [Link]

Showing NP-Card for (2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid (NP0233200)

MOL for NP0233200 ((2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

3D MOL for NP0233200 ((2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

3D SDF for NP0233200 ((2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

3D-SDF for NP0233200 ((2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

PDB for NP0233200 ((2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

3D PDB for NP0233200 ((2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

SMILES for NP0233200 ((2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

INCHI for NP0233200 ((2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

Structure for NP0233200 ((2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

3D Structure for NP0233200 ((2s)-n-[(10s,13s,16s)-16-benzyl-3-ethyl-11,14,17,24-tetrahydroxy-13-(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)