NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (NP0281229)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 07:26:50 UTC

Updated at

2022-09-09 07:26:51 UTC

NP-MRD ID

NP0281229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Description

Meehanine A belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is found in Meehania urticifolia. Based on a literature review very few articles have been published on Meehanine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209262D          

 54 57  0  0  1  0            999 V2000
    1.6626    5.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    4.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    3.9777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0922    3.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    4.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    5.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 27 44  1  0  0  0  0
 44 45  1  6  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  1  0  0  0  0
  7 54  1  0  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -7.6660    4.5376    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3746    3.3372   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    2.1835    0.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7508    1.7676    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602    2.5821    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    3.8209    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    1.7163    1.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    2.2208    1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    2.9251    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    2.6594    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    1.4200    1.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    0.4271    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.6863    2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    0.3006   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043   -0.5638   -0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -1.7060   -1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -1.6425   -1.8102 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6427   -2.0167   -3.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -3.1209   -3.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9195   -3.5999   -4.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -4.2047   -2.3954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4149   -4.4187   -1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -3.8816   -1.9385 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4523   -3.5725   -3.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -2.6137   -1.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9057   -2.2207   -0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -2.3981    0.3663 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7320   -1.2287    0.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -0.7567    0.9080 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2274    0.3513   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    1.4985    0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748    2.2859    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    2.0058    2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368    3.4601    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    4.2361    2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    5.3629    2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    5.7221    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    4.9515    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    3.8416    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1091   -1.7511    0.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3660   -2.2651    2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -2.8974   -0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5422   -2.3460   -1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -3.4573    0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7279   -3.6850    1.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.5404   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -1.7116   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -1.3224    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -0.5033    0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3145   -1.3346   -0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -1.1751   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894   -2.0169   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057   -0.2993   -2.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.3082    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1485    5.4397   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3065    4.4350    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7641    4.7188    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6060    3.6353   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2991    2.9765   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6527    1.3450   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2715    1.8984    2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1078    0.7439    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6144    2.4669    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    2.9661    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867    1.4688    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    2.6175   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    4.0292    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    3.4904    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    2.8184    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -0.5933    3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -0.1149    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    1.2953   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.6593   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -2.8622   -3.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -2.7655   -5.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -4.3185   -4.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -4.1764   -4.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -5.1833   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -5.3264   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -4.6868   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -2.8153   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -2.9932   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -2.8250    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -0.2638    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    0.0316   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    0.6691   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    3.9741    3.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    5.9845    3.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    6.6029    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    5.2301   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    3.2225   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064   -1.2454    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927   -1.4863    2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5582   -3.6148   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   -3.0420   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -4.4017    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -4.4153    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    0.4286   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -0.6085   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -2.2649    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025   -2.4563   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -0.8081    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -2.2821    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    0.2032   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457   -2.0975   -3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7413   -1.4675   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -2.9572   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8961    0.0744    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -0.0197    2.5476 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 54  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 54  7  1  0
 25 17  1  0
 44 27  1  0
 39 34  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 46 98  1  0
 46 99  1  0
 47100  1  0
 47101  1  0
 48102  1  0
 48103  1  0
 49104  1  6
 54108  1  0
 54109  1  0
 52105  1  0
 52106  1  0
 52107  1  0
 17 73  1  6
 19 74  1  1
 20 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  6
 22 79  1  0
 23 80  1  1
 24 81  1  0
 25 82  1  1
 27 83  1  1
 29 84  1  1
 30 85  1  0
 30 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  6
 41 93  1  0
 42 94  1  6
 43 95  1  0
 44 96  1  6
 45 97  1  0
M  END


  Mrv1652309092209262D          

 54 57  0  0  1  0            999 V2000
    1.6626    5.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    4.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    3.9777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0922    3.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    4.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    5.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    3.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 27 44  1  0  0  0  0
 44 45  1  6  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  1  0  0  0  0
  7 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)N1CCCN=C(O)CN(CCC[C@H](C1)OC(C)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H55N3O15/c1-5-20(2)33(47)38-15-10-14-37-26(41)18-39(16-9-13-24(17-38)51-22(4)40)54-36-32(30(45)27(42)21(3)50-36)53-35-31(46)29(44)28(43)25(52-35)19-49-34(48)23-11-7-6-8-12-23/h6-8,11-12,20-21,24-25,27-32,35-36,42-46H,5,9-10,13-19H2,1-4H3,(H,37,41)/t20-,21-,24+,25+,27-,28+,29-,30+,31+,32+,35-,36-/m0/s1

> <INCHI_KEY>
PIGDMPQTZGINQA-HXBQRSEGSA-N

> <FORMULA>
C36H55N3O15

> <MOLECULAR_WEIGHT>
769.842

> <EXACT_MASS>
769.363318083

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.45569538243966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{[(10R)-10-(acetyloxy)-3-hydroxy-8-[(2S)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <JCHEM_LOGP>
-1.3648780590266936

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.100905900511053

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.72570858882455

> <JCHEM_PKA_STRONGEST_BASIC>
5.643695577262392

> <JCHEM_POLAR_SURFACE_AREA>
246.80999999999995

> <JCHEM_REFRACTIVITY>
186.2323

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{[(10R)-10-(acetyloxy)-3-hydroxy-8-[(2S)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.103   9.894   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.896   8.368   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.113   7.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.905   5.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.539   8.008   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.746   9.534   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.756   7.065   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.232   8.530   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.772   8.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.248   7.065   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.669   6.160   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.672  -0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   54                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   29   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   27   45                                                  
CONECT   45   44                                                            
CONECT   46   15   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49    7                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₅N₃O₁₅

Average Mass

769.8420 Da

Monoisotopic Mass

769.36332 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{[(10R)-10-(acetyloxy)-3-hydroxy-8-[(2S)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)N1CCCN=C(O)CN(CCC[C@H](C1)OC(C)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H55N3O15/c1-5-20(2)33(47)38-15-10-14-37-26(41)18-39(16-9-13-24(17-38)51-22(4)40)54-36-32(30(45)27(42)21(3)50-36)53-35-31(46)29(44)28(43)25(52-35)19-49-34(48)23-11-7-6-8-12-23/h6-8,11-12,20-21,24-25,27-32,35-36,42-46H,5,9-10,13-19H2,1-4H3,(H,37,41)/t20-,21-,24+,25+,27-,28+,29-,30+,31+,32+,35-,36-/m0/s1

InChI Key

PIGDMPQTZGINQA-HXBQRSEGSA-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
Meehania urticifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
O-glycosyl compound
Glycosyl compound
Disaccharide
Benzoate ester
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Benzoyl
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.4	ChemAxon
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	5.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	246.81 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	186.23 m³·mol⁻¹	ChemAxon
Polarizability	77.46 Å³	ChemAxon
Number of Rings	4	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

C00047501

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

101481712

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (NP0281229)

MOL for NP0281229 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D MOL for NP0281229 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D SDF for NP0281229 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D-SDF for NP0281229 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

PDB for NP0281229 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D PDB for NP0281229 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

SMILES for NP0281229 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

INCHI for NP0281229 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

Structure for NP0281229 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D Structure for NP0281229 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[(10r)-10-(acetyloxy)-3-hydroxy-8-[(2s)-2-methylbutanoyl]-1,4,8-triazacyclotridec-3-en-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)