NP-MRD: Showing NP-Card for [(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid (NP0186258)

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Record Information

Version

1.0

Created at

2022-09-04 02:02:36 UTC

Updated at

2022-09-04 02:02:36 UTC

NP-MRD ID

NP0186258

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid

Description

Hymenamide D 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. Based on a literature review very few articles have been published on Hymenamide D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204022D          

 55 58  0  0  1  0            999 V2000
    0.6119    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.8368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7895    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    1.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9855    1.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    0.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8761   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    0.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5939   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    2.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6335    2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    2.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    4.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3686    5.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    5.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    5.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    4.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    4.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    5.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    4.7972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5952    5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    7.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    7.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    8.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    6.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    6.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    4.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    3.5399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4656    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    2.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    2.1850    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  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 20 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
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 47 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
 52 53  1  0  0  0  0
 49 53  1  6  0  0  0
 53 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
    1.4856    7.6554   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    6.1535    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    5.7088   -0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0104    6.3537   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    4.1936   -0.9144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8354    3.6250   -1.6550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    3.2323   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    2.6894   -2.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    3.2493   -0.6683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3411    3.7289   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    2.1775    0.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    0.9536    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.3519    1.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -0.0528   -0.7914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1141   -0.1138   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -0.4529   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108    0.4391    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380   -1.8754   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -1.3476   -0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -2.4871   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -3.1509   -1.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -3.3834    0.6481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6965   -2.8798    1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -4.1787    2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -5.2806    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -4.6219    0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -5.0773   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -6.1859   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -4.6954   -1.3316 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4045   -5.9372   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -6.3320    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -5.6783    1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -7.4237    0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -3.5052   -1.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.4502   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -1.9186   -2.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.4178   -0.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4023   -1.9743    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -2.2070    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -1.2677    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977   -1.5198    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -2.7025   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855   -2.9808   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -3.6627   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -3.3912    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -0.1502   -0.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.0131   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.6178   -1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    1.9091    0.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8164    2.6958    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    3.5651    1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    3.3743    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    2.9952    0.8190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    3.5560    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    3.5235    1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    8.1774    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    8.0089   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    8.0112   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    5.9299    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.7364   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    6.0970   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    7.4595   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    6.2051   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    6.0858    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    4.0268   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    3.1992   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    4.1602   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487    3.7648   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    4.7427   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    3.0419   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    0.8093    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    0.4245   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -0.9574   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625    0.7631   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631   -0.4616   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0606    0.3888    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    1.5033   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574    0.1093    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328   -1.9155    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5154   -2.0657   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995   -2.6293   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -3.8491   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945   -3.7044    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4189   -2.2535    2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3854   -6.2127    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -5.4868    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9552   -6.7883   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -5.6220   -1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -8.2251    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -1.6281   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -1.4909    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333   -1.3108    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -2.9576    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831   -0.3138    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774   -0.7785    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -3.4439    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -4.5816   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -4.1827   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    2.3277   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    1.3053    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    3.3185   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    2.0391    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    4.6238    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385    3.2420    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    4.2008    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.4794    2.6665 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 33  1  0
 31 32  2  0
 29 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 37 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54  5  1  0
 26 22  1  0
 45 39  1  0
 53 49  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  6
  4 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  6
  8 66  1  0
  9 67  1  1
 10 68  1  0
 10 69  1  0
 10 70  1  0
 13 71  1  0
 14 72  1  6
 15 73  1  0
 15 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 17 78  1  0
 18 79  1  0
 18 80  1  0
 18 81  1  0
 21 82  1  0
 22 83  1  1
 23 84  1  0
 23 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 29 90  1  6
 30 91  1  0
 30 92  1  0
 33 93  1  0
 36 94  1  0
 37 95  1  1
 38 96  1  0
 38 97  1  0
 40 98  1  0
 41 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 48103  1  0
 49104  1  1
 50105  1  0
 50106  1  0
 51107  1  0
 51108  1  0
 52109  1  0
 52110  1  0
M  END


  Mrv1652309042204022D          

 55 58  0  0  1  0            999 V2000
    0.6119    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.8368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7895    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    1.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9855    1.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    0.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8761   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    0.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5939   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    2.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6335    2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    2.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    4.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3686    5.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    5.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    5.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    4.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    4.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    5.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    4.7972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5952    5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    7.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    7.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    8.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    6.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    6.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    4.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    3.5399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4656    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    2.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    2.1850    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  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 20 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
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 47 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
 52 53  1  0  0  0  0
 49 53  1  6  0  0  0
 53 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0186258

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)N=C(O)[C@@H](CC2=CC=C(O)C=C2)N=C(O)[C@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H55N7O10/c1-6-21(4)31-38(55)45-16-8-10-29(45)36(53)41-26(18-23-11-13-24(46)14-12-23)34(51)42-27(19-30(47)48)37(54)44-15-7-9-28(44)35(52)40-25(17-20(2)3)33(50)39-22(5)32(49)43-31/h11-14,20-22,25-29,31,46H,6-10,15-19H2,1-5H3,(H,39,50)(H,40,52)(H,41,53)(H,42,51)(H,43,49)(H,47,48)/t21-,22+,25-,26+,27-,28-,29+,31-/m0/s1

> <INCHI_KEY>
QBTIITFMJQCGKE-RYAMINAKSA-N

> <FORMULA>
C38H55N7O10

> <MOLECULAR_WEIGHT>
769.897

> <EXACT_MASS>
769.401040999

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.06117273187175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6R,9R,15S,18R,21S,24S)-15-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid

> <JCHEM_LOGP>
4.184841987666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.600761575026054

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1444882833794536

> <JCHEM_PKA_STRONGEST_BASIC>
1.4608619737525754

> <JCHEM_POLAR_SURFACE_AREA>
261.1

> <JCHEM_REFRACTIVITY>
198.97399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6R,9R,15S,18R,21S,24S)-15-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.142   3.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.503   1.998   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.980   1.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.340   0.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.096   2.623   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.573   2.187   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.706   0.652   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.445  -0.230   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.102   0.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.235  -1.533   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.364   0.884   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.647   0.032   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.550  -1.505   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.026   0.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.309  -0.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.212  -1.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.495  -2.525   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.833  -2.358   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      11.123   2.253   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      12.589   2.725   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.730   1.691   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.913   4.230   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.249   4.996   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.933   6.504   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.016   6.892   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      11.772   5.264   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.317   6.704   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.686   7.410   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.343   7.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.888   9.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.408   9.585   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.953  11.025   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.383   8.392   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       9.823   7.649   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.037   8.973   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.791  10.316   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.497   8.955   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.711  10.279   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.465  11.622   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.679  12.946   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.433  14.289   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.973  14.308   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.727  15.650   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.759  12.983   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.005  11.640   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       6.743   7.612   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.218   7.823   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.638   9.250   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.272   6.608   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.736   6.497   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.366   5.002   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.525   4.598   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       4.852   5.181   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       3.735   4.120   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.196   4.079   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   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   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   39                                                       
CONECT   46   37   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49   54                                                  
CONECT   54   53    5   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₅N₇O₁₀

Average Mass

769.8970 Da

Monoisotopic Mass

769.40104 Da

IUPAC Name

2-[(3S,6R,9R,15S,18R,21S,24S)-15-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid

Traditional Name

[(3S,6R,9R,15S,18R,21S,24S)-15-[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)N=C(O)[C@@H](CC2=CC=C(O)C=C2)N=C(O)[C@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C38H55N7O10/c1-6-21(4)31-38(55)45-16-8-10-29(45)36(53)41-26(18-23-11-13-24(46)14-12-23)34(51)42-27(19-30(47)48)37(54)44-15-7-9-28(44)35(52)40-25(17-20(2)3)33(50)39-22(5)32(49)43-31/h11-14,20-22,25-29,31,46H,6-10,15-19H2,1-5H3,(H,39,50)(H,40,52)(H,41,53)(H,42,51)(H,43,49)(H,47,48)/t21-,22+,25-,26+,27-,28-,29+,31-/m0/s1

InChI Key

QBTIITFMJQCGKE-RYAMINAKSA-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

Not Available

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
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.18	ChemAxon
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	1.46	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	261.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	198.97 m³·mol⁻¹	ChemAxon
Polarizability	79.06 Å³	ChemAxon
Number of Rings	4	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

146001396

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid (NP0186258)

MOL for NP0186258 ([(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid)

3D MOL for NP0186258 ([(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid)

3D SDF for NP0186258 ([(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid)

3D-SDF for NP0186258 ([(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid)

PDB for NP0186258 ([(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid)

3D PDB for NP0186258 ([(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid)

SMILES for NP0186258 ([(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid)

INCHI for NP0186258 ([(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid)

Structure for NP0186258 ([(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid)

3D Structure for NP0186258 ([(3s,6r,9r,15s,18r,21s,24s)-15-[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-6-[(4-hydroxyphenyl)methyl]-18-methyl-21-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]acetic acid)