Np mrd loader

Showing NP-Card for 3-normeridamycin (NP0006384)

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Record Information
Version2.0
Created at2020-12-09 03:24:55 UTC
Updated at2021-07-15 16:54:38 UTC
NP-MRD IDNP0006384
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-normeridamycin
Provided ByNPAtlasNPAtlas Logo
Description 3-normeridamycin is found in Streptomyces. 3-normeridamycin was first documented in 2006 (PMID: 16724459).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006384 (3-normeridamycin)


  Mrv1652307012119053D          

130132  0  0  0  0            999 V2000
   -4.8388   -3.7785   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -3.2857   -2.2953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9693   -2.8118   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -1.5583   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -0.8812    0.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9034    0.6209    0.1551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3681    0.8724    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.1739   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.7353    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    2.0818    0.8717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0087    1.7524    2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5138    3.5722    0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7674    4.3078    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8527    3.9593    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    0.9416   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    1.7210   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860    1.2709   -1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    3.1948   -1.2501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5177    3.6737   -1.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6669    5.0369   -1.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6701    5.1908   -0.1211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1137    3.8368    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    3.2584    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    3.3308    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    2.6184    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.4456    1.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    3.1436    0.9404 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7709    3.2461    2.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    2.2163    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    2.4229   -0.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0006384 (3-normeridamycin)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   -4.8388   -3.7785   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -3.2857   -2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -2.8118   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -1.5583   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -0.8812    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    0.6209    0.1551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3681    0.8724    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.1739   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006384 (3-normeridamycin)


  Mrv1652307012119053D          

130132  0  0  0  0            999 V2000
   -4.8388   -3.7785   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -3.2857   -2.2953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9693   -2.8118   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -1.5583   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -0.8812    0.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9034    0.6209    0.1551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3681    0.8724    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.1739   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.7353    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    2.0818    0.8717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0087    1.7524    2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5138    3.5722    0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7674    4.3078    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8527    3.9593    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    0.9416   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    1.7210   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860    1.2709   -1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5177    3.6737   -1.7981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6669    5.0369   -1.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6701    5.1908   -0.1211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1137    3.8368    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    3.2584    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    3.3308    2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    2.6184    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.4456    1.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    3.1436    0.9404 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7709    3.2461    2.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9841    2.4229   -0.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2770    3.8091   -0.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4367    4.8736   -0.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0241    4.4677    0.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4759    5.5862    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    2.0868    1.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1022    1.4406    0.8563 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0417    2.4156    0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    0.3370   -0.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4616   -0.4267    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -0.6270   -0.0639 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6890   -0.9674   -1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -1.9203    0.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4189   -2.9807    0.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2339   -2.3249   -0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -4.0956    1.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2945   -5.1305    0.3740 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1039   -6.2750    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -4.7799   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -4.9093   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -4.3251   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -4.6996   -0.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3579   -3.7466    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -4.5788   -0.8882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0365   -4.9209   -0.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7708   -6.0936   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -3.7365    0.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7610   -3.2015    1.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -3.3092   -3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581   -3.5836   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -4.8794   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   -2.4676   -3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -4.0722   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -1.0232   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.1472    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.0411    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    1.1647    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -0.4075   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659    0.9983   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221   -0.4176   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3300    2.2670    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107    1.5389    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3277    2.6721    2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8944    1.0736    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954    1.1837    2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    3.7701   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    5.1333    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    3.6484    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217    4.7325    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789    4.9355    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    3.6573   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    3.0849   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    3.7809   -2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    5.1853   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    5.8384   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    5.9248   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    5.5721    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    4.1258    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    1.7227   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    4.0183   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    3.8372   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    5.3566    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    5.7027   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    4.4058   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.2945    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    5.9959    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    6.4470    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    3.0680    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    1.4337    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593    1.0352    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998    2.2420   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    0.7771   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553   -1.1836   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552   -0.7592    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2686    0.3549   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -0.2049    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -0.8439   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -1.8230    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659   -2.2743    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206   -3.3043   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -1.8401    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -3.6476    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -4.4997    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798   -5.5102    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -6.3590    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -5.3690   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -5.6230   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -3.9539   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -3.6495   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -5.7308    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -4.1790    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -2.7802    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -3.4219    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -3.4914   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -5.2077   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -5.2519    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -6.2572   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -7.0417   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -5.9771   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -4.1989    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -3.8333    2.0938 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
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 56129  1  1  0  0  0
 57130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(\[H])=C(/C([H])([H])[H])[C@]1([H])OC(=O)[C@]2([H])N(C(=O)C(=O)[C@@]3(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C(=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/C1([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H73NO12/c1-10-32-14-16-39(27(5)20-25(3)31(9)46)56-43(54)35-12-11-17-45(35)42(53)41(52)44(55)29(7)13-15-34(57-44)23-38(50)30(8)37(49)22-33(47)21-36(48)26(4)18-24(2)19-28(6)40(32)51/h14,18,20,24-25,28-31,33-40,46-51,55H,10-13,15-17,19,21-23H2,1-9H3/b26-18-,27-20+,32-14-/t24-,25-,28+,29+,30+,31+,33-,34+,35-,36+,37+,38+,39-,40-,44+/m1/s1

> <INCHI_KEY>
UNSKIISCJFJWTL-LANMMDSRSA-N

> <FORMULA>
C44H73NO12

> <MOLECULAR_WEIGHT>
808.063

> <EXACT_MASS>
807.513276795

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
89.57408941722576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,8R,11R,13Z,15R,16S,18S,19Z,21S,23S,25S,26S,27S,29S,32S)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0^{4,8}]tritriaconta-13,19-diene-2,3,9-trione

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.819597944666666

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.161036287868491

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96387497604645

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8157089828641387

> <JCHEM_POLAR_SURFACE_AREA>
214.51999999999995

> <JCHEM_REFRACTIVITY>
219.2898

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8R,11R,13Z,15R,16S,18S,19Z,21S,23S,25S,26S,27S,29S,32S)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0^{4,8}]tritriaconta-13,19-diene-2,3,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006384 (3-normeridamycin)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   -4.8388   -3.7785   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -3.2857   -2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -2.8118   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864   -1.5583   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -0.8812    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    0.6209    0.1551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3681    0.8724    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.1739   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.7353    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    2.0818    0.8717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0087    1.7524    2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5138    3.5722    0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7674    4.3078    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8527    3.9593    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006384 (3-normeridamycin)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.839  -3.779  -2.273  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.414  -3.286  -2.295  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.969  -2.812  -0.952  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.586  -1.558  -0.822  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.780  -0.881   0.488  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.903   0.621   0.155  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.368   0.872   0.052  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.225   0.174  -0.948  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.940   1.735   0.863  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.382   2.082   0.872  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.009   1.752   2.229  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.514   3.572   0.594  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.767   4.308   1.693  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.853   3.959   0.555  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.205   0.942  -0.997  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.103   1.721  -1.214  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.086   1.271  -1.402  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.212   3.195  -1.250  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.518   3.674  -1.798  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   5.037  -1.209  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.670   5.191  -0.121  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.114   3.837   0.035  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.579   3.258   1.223  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.345   3.331   2.264  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.719   2.618   1.336  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.732   1.446   1.847  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.028   3.144   0.940  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.771   3.246   2.144  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.643   2.216   0.134  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.984   2.423  -0.103  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.277   3.809  -0.630  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.437   4.874  -0.055  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.024   4.468   0.283  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.476   5.586   1.152  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.792   2.087   1.099  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.102   1.441   0.856  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.042   2.416   0.500  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.159   0.337  -0.124  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.462  -0.427   0.110  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.020  -0.627  -0.064  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.689  -0.967  -1.375  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.348  -1.920   0.651  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.419  -2.981   0.046  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.234  -2.325  -0.273  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.162  -4.096   1.002  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.295  -5.130   0.374  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.104  -6.275   0.169  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.764  -4.780  -0.961  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.548  -4.909  -2.225  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.522  -4.325  -1.064  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.450  -4.700  -0.102  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.358  -3.747   1.054  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.863  -4.579  -0.888  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.037  -4.921  -0.036  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.771  -6.094  -0.651  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.964  -3.736   0.176  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.761  -3.201   1.415  0.00  0.00           O+0
HETATM   58  H   UNK     0      -5.433  -3.309  -3.082  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.258  -3.584  -1.269  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.846  -4.879  -2.512  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.354  -2.468  -3.056  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.724  -4.072  -2.683  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.128  -1.023  -1.679  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.733  -1.147   0.975  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.914  -1.041   1.168  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.557   1.165   1.083  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.597  -0.408  -1.630  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.766   0.998  -1.501  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.022  -0.418  -0.455  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.330   2.267   1.614  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.911   1.539   0.089  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.328   2.672   2.766  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.894   1.074   2.094  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.295   1.184   2.866  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.981   3.770  -0.355  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.391   5.133   2.096  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.540   3.648   2.558  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.822   4.732   1.352  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.879   4.936   0.521  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.426   3.657  -1.904  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.395   3.085  -1.511  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.509   3.781  -2.907  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.688   5.185  -0.748  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.607   5.838  -1.986  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.917   5.925  -0.458  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.093   5.572   0.830  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.699   4.126   2.543  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.266   1.723  -0.940  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.351   4.018  -0.348  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.272   3.837  -1.743  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.877   5.357   0.841  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.346   5.703  -0.817  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.475   4.406  -0.678  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.662   5.295   1.809  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.283   5.996   1.827  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.225   6.447   0.484  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.027   3.068   1.614  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.207   1.434   1.799  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.459   1.035   1.849  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.400   2.242  -0.389  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.270   0.777  -1.157  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.655  -1.184  -0.647  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.555  -0.759   1.155  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.269   0.355  -0.018  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.131  -0.205   0.480  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.445  -0.844  -2.001  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.136  -1.823   1.747  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.366  -2.274   0.494  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.921  -3.304  -0.888  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.929  -1.840   0.530  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.704  -3.648   1.919  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.155  -4.500   1.317  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.480  -5.510   1.054  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.792  -6.359   0.879  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.549  -5.369  -2.041  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.046  -5.623  -2.933  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.609  -3.954  -2.785  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.318  -3.650  -1.904  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.578  -5.731   0.262  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.239  -4.179   1.876  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.132  -2.780   0.766  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.374  -3.422   1.421  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.922  -3.491  -1.187  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.769  -5.208  -1.792  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.699  -5.252   0.964  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.478  -6.257  -1.722  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.517  -7.042  -0.132  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.874  -5.977  -0.565  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.998  -4.199   0.210  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.150  -3.833   2.094  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4   56                                                  
CONECT    4    3    5   63                                                  
CONECT    5    4    6   64   65                                             
CONECT    6    5    7   15   66                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   67   68   69                                             
CONECT    9    7   10   70                                                  
CONECT   10    9   11   12   71                                             
CONECT   11   10   72   73   74                                             
CONECT   12   10   13   14   75                                             
CONECT   13   12   76   77   78                                             
CONECT   14   12   79                                                       
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22   80                                             
CONECT   19   18   20   81   82                                             
CONECT   20   19   21   83   84                                             
CONECT   21   20   22   85   86                                             
CONECT   22   21   23   18                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   33                                             
CONECT   28   27   87                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   35   88                                             
CONECT   31   30   32   89   90                                             
CONECT   32   31   33   91   92                                             
CONECT   33   32   34   27   93                                             
CONECT   34   33   94   95   96                                             
CONECT   35   30   36   97   98                                             
CONECT   36   35   37   38   99                                             
CONECT   37   36  100                                                       
CONECT   38   36   39   40  101                                             
CONECT   39   38  102  103  104                                             
CONECT   40   38   41   42  105                                             
CONECT   41   40  106                                                       
CONECT   42   40   43  107  108                                             
CONECT   43   42   44   45  109                                             
CONECT   44   43  110                                                       
CONECT   45   43   46  111  112                                             
CONECT   46   45   47   48  113                                             
CONECT   47   46  114                                                       
CONECT   48   46   49   50                                                  
CONECT   49   48  115  116  117                                             
CONECT   50   48   51  118                                                  
CONECT   51   50   52   53  119                                             
CONECT   52   51  120  121  122                                             
CONECT   53   51   54  123  124                                             
CONECT   54   53   55   56  125                                             
CONECT   55   54  126  127  128                                             
CONECT   56   54   57    3  129                                             
CONECT   57   56  130                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   28                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
CONECT  127   55                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  264    0
END
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3D PDB for NP0006384 (3-normeridamycin)

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SMILES for NP0006384 (3-normeridamycin)
[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(\[H])=C(/C([H])([H])[H])[C@]1([H])OC(=O)[C@]2([H])N(C(=O)C(=O)[C@@]3(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C(=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/C1([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]
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INCHI for NP0006384 (3-normeridamycin)
InChI=1S/C44H73NO12/c1-10-32-14-16-39(27(5)20-25(3)31(9)46)56-43(54)35-12-11-17-45(35)42(53)41(52)44(55)29(7)13-15-34(57-44)23-38(50)30(8)37(49)22-33(47)21-36(48)26(4)18-24(2)19-28(6)40(32)51/h14,18,20,24-25,28-31,33-40,46-51,55H,10-13,15-17,19,21-23H2,1-9H3/b26-18-,27-20+,32-14-/t24-,25-,28+,29+,30+,31+,33-,34+,35-,36+,37+,38+,39-,40-,44+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H73NO12
Average Mass808.0630 Da
Monoisotopic Mass807.51328 Da
IUPAC Name(1S,8R,11R,13Z,15R,16S,18S,19Z,21S,23S,25S,26S,27S,29S,32S)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0^{4,8}]tritriaconta-13,19-diene-2,3,9-trione
Traditional Name(1S,8R,11R,13Z,15R,16S,18S,19Z,21S,23S,25S,26S,27S,29S,32S)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0^{4,8}]tritriaconta-13,19-diene-2,3,9-trione
CAS Registry NumberNot Available
SMILES
CC\C1=C\CC(OC(=O)C2CCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(O)C(C)C(O)CC(O)CC(O)\C(C)=C/C(C)CC(C)C1O)C(\C)=C\C(C)C(C)O
InChI Identifier
InChI=1S/C44H73NO12/c1-10-32-14-16-39(27(5)20-25(3)31(9)46)56-43(54)35-12-11-17-45(35)42(53)41(52)44(55)29(7)13-15-34(57-44)23-38(50)30(8)37(49)22-33(47)21-36(48)26(4)18-24(2)19-28(6)40(32)51/h14,18,20,24-25,28-31,33-40,46-51,55H,10-13,15-17,19,21-23H2,1-9H3/b26-18-,27-20+,32-14-
InChI KeyUNSKIISCJFJWTL-LANMMDSRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.38ALOGPS
logP3.82ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-0.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area214.52 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity219.29 m³·mol⁻¹ChemAxon
Polarizability89.57 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Summers MY, Leighton M, Liu D, Pong K, Graziani EI: 3-normeridamycin: a potent non-immunosuppressive immunophilin ligand is neuroprotective in dopaminergic neurons. J Antibiot (Tokyo). 2006 Mar;59(3):184-9. doi: 10.1038/ja.2006.26. [PubMed:16724459  ]