NP-MRD: Showing NP-Card for Kibdelin D (NP0061961)

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Record Information

Version

1.0

Created at

2022-04-28 06:39:12 UTC

Updated at

2022-04-28 06:39:12 UTC

NP-MRD ID

NP0061961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kibdelin D

Description

(1S,2R,18S,19R,22R,34S,37S,40R,52S)-5,15,32,65-tetrachloro-64-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-3-{[(4E)-1-hydroxydec-4-en-1-ylidene]amino}-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,21,26,31,35,38,44,49,54,56,59-dodecahydroxy-22-(methylamino)-47-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]Hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Kibdelin D is found in Kibdelosporangium aridum subsp. largum (SK&F AAD-609). Based on a literature review very few articles have been published on (1S,2R,18S,19R,22R,34S,37S,40R,52S)-5,15,32,65-tetrachloro-64-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-3-{[(4E)-1-hydroxydec-4-en-1-ylidene]amino}-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,21,26,31,35,38,44,49,54,56,59-dodecahydroxy-22-(methylamino)-47-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]Hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208392D          

122134  0  0  1  0            999 V2000
    8.8187    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6558    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6543    2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6293    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578    2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5130    3.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    3.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    3.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581    1.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    1.9954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4630    1.3196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6411    1.3915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2925    2.1393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7657    2.8150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5876    2.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    3.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    2.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    0.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    0.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379   -3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -4.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -5.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -5.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -6.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    3.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855    5.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    3.9524    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    6.7332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5461    7.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    7.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6379    7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    6.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4697    7.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    7.0544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3853    6.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627    5.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454    4.6170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5815    4.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8241    3.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3275    5.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1516    4.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2297    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7381    3.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1212    2.6996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8120    1.9091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4407    1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0871    1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6550    2.9662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7522    3.7909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2265    4.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0042    5.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2638    5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5808    5.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007    5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    6.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938    6.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535    6.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8125    7.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5812    5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6026    4.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0256    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4018    4.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3590    6.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9360    7.2432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7137    8.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    8.6274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0899    8.4226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3121    7.6281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7351    7.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9573    6.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6668    9.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0685    9.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6454   10.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5238    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1625    4.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6567    2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427    7.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    7.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    7.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292    8.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7516    9.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710   10.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    9.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076   10.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    9.6182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4692    8.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    8.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   10.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    9.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636   10.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032   11.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   10.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8321   11.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1919    6.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    6.1782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4351    2.9299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4112    0.0348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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M  END

     RDKit          3D

204216  0  0  0  0  0  0  0  0999 V2000
    5.1785    6.8058   -2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    5.4299   -3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    4.3217   -2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208392D          

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 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 10  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
  3 64  1  0  0  0  0
 64 65  1  6  0  0  0
 63 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 59 74  1  6  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 72 77  1  0  0  0  0
 77 78  1  0  0  0  0
 71 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 70 82  1  0  0  0  0
 81 83  1  0  0  0  0
 79 84  1  0  0  0  0
 85 84  1  1  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 85 90  1  0  0  0  0
 90 91  1  6  0  0  0
 89 92  1  1  0  0  0
 88 93  1  6  0  0  0
 87 94  1  1  0  0  0
 94 95  1  0  0  0  0
 69 96  1  6  0  0  0
 96 97  2  0  0  0  0
 96 98  1  0  0  0  0
 51 99  1  1  0  0  0
 99100  2  0  0  0  0
100101  1  0  0  0  0
101102  2  0  0  0  0
102103  1  0  0  0  0
103104  2  0  0  0  0
 99104  1  0  0  0  0
103105  1  0  0  0  0
105106  1  0  0  0  0
106107  2  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
110111  2  0  0  0  0
110112  1  0  0  0  0
 47112  1  1  0  0  0
109113  1  6  0  0  0
113114  1  0  0  0  0
108115  2  0  0  0  0
115116  1  0  0  0  0
116117  2  0  0  0  0
106117  1  0  0  0  0
117118  1  0  0  0  0
101119  1  0  0  0  0
100120  1  0  0  0  0
  5121  1  0  0  0  0
  1122  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\CCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=C2OC3=CC=C(C=C3Cl)[C@H](O)[C@H]3NC(=O)[C@H](NC)C4=CC=C(O)C(OC5=CC([C@H](NC3=O)C(=O)N[C@H]3C(C=C1OC1=C(Cl)C=C(C=C1Cl)[C@@H](O)[C@@H]1NC(=O)[C@H](NC3=O)C3=CC=C(O)C(=C3)C3=C(C=C(O)C=C3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](NC1=O)C(O)=O)=C2)=C(Cl)C(O)=C5)=C4

> <INCHI_IDENTIFIER>
InChI=1S/C81H82Cl4N8O29/c1-3-4-5-6-7-8-9-10-53(100)87-63-68(105)66(103)51(28-94)120-80(63)122-72-49-22-33-23-50(72)118-71-41(83)19-34(20-42(71)84)65(102)62-78(113)91-60(79(114)115)38-24-35(96)25-48(119-81-70(107)69(106)67(104)52(29-95)121-81)54(38)37-17-30(11-14-43(37)97)57(74(109)93-62)88-75(110)58(33)89-76(111)59-39-26-36(27-45(99)55(39)85)116-47-21-31(12-15-44(47)98)56(86-2)73(108)92-61(77(112)90-59)64(101)32-13-16-46(117-49)40(82)18-32/h7-8,11-27,51-52,56-70,80-81,86,94-99,101-107H,3-6,9-10,28-29H2,1-2H3,(H,87,100)(H,88,110)(H,89,111)(H,90,112)(H,91,113)(H,92,108)(H,93,109)(H,114,115)/b8-7+/t51-,52+,56-,57-,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68-,69-,70+,80+,81+/m1/s1

> <INCHI_KEY>
FZLZXWVVGYPKAS-FDCMVVQTSA-N

> <FORMULA>
C81H82Cl4N8O29

> <MOLECULAR_WEIGHT>
1773.37

> <EXACT_MASS>
1770.3941795

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
204

> <JCHEM_AVERAGE_POLARIZABILITY>
168.9995018441391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,18S,19R,22R,34S,37S,40R,52S)-5,32,63,65-tetrachloro-64-{[(2S,3S,4R,5S,6R)-3-[(4E)-dec-4-enamido]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,27(61),29(60),30,32,41,43,45(57),46(51),47,49,62,65-henicosaene-52-carboxylic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
-0.048147313496104495

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.047693196074802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.147835669071068

> <JCHEM_PKA_STRONGEST_BASIC>
7.59769479453645

> <JCHEM_POLAR_SURFACE_AREA>
580.6300000000001

> <JCHEM_REFRACTIVITY>
424.10110000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18S,19R,22R,34S,37S,40R,52S)-5,32,63,65-tetrachloro-64-{[(2S,3S,4R,5S,6R)-3-[(4E)-dec-4-enamido]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,27(61),29(60),30,32,41,43,45(57),46(51),47,49,62,65-henicosaene-52-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      16.461   1.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.024   1.417   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.827   2.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.021   4.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.482   4.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.653   2.785   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.241   3.493   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.175   4.674   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.024   5.972   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.437   7.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.878   7.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.927   6.262   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.632   4.852   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.748   3.590   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.214   3.725   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.331   2.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.797   2.598   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.146   3.993   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.029   5.255   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.563   5.120   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.379   6.650   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.844   6.785   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.612   4.128   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.913   1.336   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       8.982   1.068   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.098  -0.194   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.564  -0.060   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.749  -1.590   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.866  -2.851   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.517  -4.247   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.633  -5.508   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.284  -6.904   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.401  -8.166   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.052  -9.561   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.168 -10.823   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.819 -12.218   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.402   6.759   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.290   7.896   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.406   8.979   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.096  10.488   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.626  11.022   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.467   9.934   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.808   8.404   0.000  0.00  0.00           C+0
HETATM   44 Cl   UNK     0       5.660   7.378   0.000  0.00  0.00          Cl+0
HETATM   45  C   UNK     0       7.997  12.569   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.619  13.257   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.016  13.800   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.524  13.376   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.396  11.841   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      12.077  13.545   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      13.594  13.168   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.786  11.617   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.317  11.783   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      13.930  10.085   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      14.458   8.618   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.019   8.839   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      16.472   7.367   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      17.411   9.523   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      18.950   9.245   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.095   7.689   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.662   7.126   0.000  0.00  0.00           O+0
HETATM   62  N   UNK     0      20.044   6.453   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      20.759   5.039   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.182   3.564   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      21.356   2.567   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      22.295   4.752   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      22.563   3.236   0.000  0.00  0.00           O+0
HETATM   68  N   UNK     0      23.623   5.537   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      23.804   7.076   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      24.689   8.353   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      24.275   9.836   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      22.892  10.608   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      21.617   9.700   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      20.161  10.276   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      20.030  11.837   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      21.268  12.775   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      22.687  12.155   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      23.917  13.082   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      25.352  10.937   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      26.843  10.555   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      27.258   9.071   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      26.181   7.971   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      28.750   8.689   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      24.937  12.420   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      26.014  13.521   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      25.599  15.004   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      26.676  16.105   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      28.168  15.722   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      28.583  14.239   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      27.506  13.138   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      27.920  11.655   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      30.074  13.857   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      29.245  16.823   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      26.261  17.588   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      27.338  18.688   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      25.244   6.531   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      26.437   7.506   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      25.493   5.011   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      15.013  13.870   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      16.354  13.072   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      17.724  13.788   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      17.788  15.334   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      16.477  16.177   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      15.107  15.420   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      16.336  17.742   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      15.066  18.676   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      13.656  17.994   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      12.334  18.820   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      11.016  17.954   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      10.209  16.625   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      11.493  15.774   0.000  0.00  0.00           O+0
HETATM  112  N   UNK     0       9.287  15.344   0.000  0.00  0.00           N+0
HETATM  113  N   UNK     0       9.908  19.023   0.000  0.00  0.00           N+0
HETATM  114  C   UNK     0       8.428  18.598   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      12.439  20.376   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      13.819  21.084   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      15.120  20.237   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      16.487  20.947   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      19.025  12.964   0.000  0.00  0.00           O+0
HETATM  120 Cl   UNK     0      16.311  11.533   0.000  0.00  0.00          Cl+0
HETATM  121 Cl   UNK     0      15.746   5.469   0.000  0.00  0.00          Cl+0
HETATM  122 Cl   UNK     0      15.701   0.065   0.000  0.00  0.00          Cl+0
CONECT    1    2    6  122                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6  121                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   55                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   37                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18                                                            
CONECT   24   17                                                            
CONECT   25   16   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   12   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43                                                            
CONECT   45   41   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  112                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   99                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   10   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   74                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   66                                                  
CONECT   64   63    3   65                                                  
CONECT   65   64                                                            
CONECT   66   63   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   96                                                  
CONECT   70   69   71   82                                                  
CONECT   71   70   72   79                                                  
CONECT   72   71   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   59   75                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   72   78                                                  
CONECT   78   77                                                            
CONECT   79   71   80   84                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81   70                                                       
CONECT   83   81                                                            
CONECT   84   79   85                                                       
CONECT   85   84   86   90                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   94                                                  
CONECT   88   87   89   93                                                  
CONECT   89   88   90   92                                                  
CONECT   90   89   85   91                                                  
CONECT   91   90                                                            
CONECT   92   89                                                            
CONECT   93   88                                                            
CONECT   94   87   95                                                       
CONECT   95   94                                                            
CONECT   96   69   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   51  100  104                                                  
CONECT  100   99  101  120                                                  
CONECT  101  100  102  119                                                  
CONECT  102  101  103                                                       
CONECT  103  102  104  105                                                  
CONECT  104  103   99                                                       
CONECT  105  103  106                                                       
CONECT  106  105  107  117                                                  
CONECT  107  106  108                                                       
CONECT  108  107  109  115                                                  
CONECT  109  108  110  113                                                  
CONECT  110  109  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110   47                                                       
CONECT  113  109  114                                                       
CONECT  114  113                                                            
CONECT  115  108  116                                                       
CONECT  116  115  117                                                       
CONECT  117  116  106  118                                                  
CONECT  118  117                                                            
CONECT  119  101                                                            
CONECT  120  100                                                            
CONECT  121    5                                                            
CONECT  122    1                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  268    0
END

View in JSmol

Synonyms

Value

Source

(1S,2R,18S,19R,22R,34S,37S,40R,52S)-5,15,32,65-Tetrachloro-64-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-3-{[(4E)-1-hydroxydec-4-en-1-ylidene]amino}-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,21,26,31,35,38,44,49,54,56,59-dodecahydroxy-22-(methylamino)-47-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2,.2,.2,.1,.1,.1,.1,.0,.0,]hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylate

Generator

Chemical Formula

C₈₁H₈₂Cl₄N₈O₂₉

Average Mass

1773.3700 Da

Monoisotopic Mass

1770.39418 Da

IUPAC Name

(1S,2R,18S,19R,22R,34S,37S,40R,52S)-5,32,63,65-tetrachloro-64-{[(2S,3S,4R,5S,6R)-3-[(4E)-dec-4-enamido]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,27(61),29(60),30,32,41,43,45(57),46(51),47,49,62,65-henicosaene-52-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\CCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=C2OC3=CC=C(C=C3Cl)[C@H](O)[C@H]3NC(=O)[C@H](NC)C4=CC=C(O)C(OC5=CC([C@H](NC3=O)C(=O)N[C@H]3C(C=C1OC1=C(Cl)C=C(C=C1Cl)[C@@H](O)[C@@H]1NC(=O)[C@H](NC3=O)C3=CC=C(O)C(=C3)C3=C(C=C(O)C=C3O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](NC1=O)C(O)=O)=C2)=C(Cl)C(O)=C5)=C4

InChI Identifier

InChI=1S/C81H82Cl4N8O29/c1-3-4-5-6-7-8-9-10-53(100)87-63-68(105)66(103)51(28-94)120-80(63)122-72-49-22-33-23-50(72)118-71-41(83)19-34(20-42(71)84)65(102)62-78(113)91-60(79(114)115)38-24-35(96)25-48(119-81-70(107)69(106)67(104)52(29-95)121-81)54(38)37-17-30(11-14-43(37)97)57(74(109)93-62)88-75(110)58(33)89-76(111)59-39-26-36(27-45(99)55(39)85)116-47-21-31(12-15-44(47)98)56(86-2)73(108)92-61(77(112)90-59)64(101)32-13-16-46(117-49)40(82)18-32/h7-8,11-27,51-52,56-70,80-81,86,94-99,101-107H,3-6,9-10,28-29H2,1-2H3,(H,87,100)(H,88,110)(H,89,111)(H,90,112)(H,91,113)(H,92,108)(H,93,109)(H,114,115)/b8-7+/t51-,52+,56-,57-,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68-,69-,70+,80+,81+/m1/s1

InChI Key

FZLZXWVVGYPKAS-FDCMVVQTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kibdelosporangium aridum subsp. largum (SK&F AAD-609)	--	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Phenolic glycoside
N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Diaryl ether
Alpha-amino acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Oxane
Monosaccharide
Aryl halide
Aryl chloride
Cyclic carboximidic acid
Amino acid
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Ether
Secondary aliphatic amine
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
Alcohol
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	3.78	ALOGPS
logP	-0.048	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	7.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	580.63 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	424.1 m³·mol⁻¹	ChemAxon
Polarizability	169 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

162850836

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kibdelin D (NP0061961)

MOL for NP0061961 (Kibdelin D)

3D MOL for NP0061961 (Kibdelin D)

3D SDF for NP0061961 (Kibdelin D)

3D-SDF for NP0061961 (Kibdelin D)

PDB for NP0061961 (Kibdelin D)

3D PDB for NP0061961 (Kibdelin D)

SMILES for NP0061961 (Kibdelin D)

INCHI for NP0061961 (Kibdelin D)

Structure for NP0061961 (Kibdelin D)

3D Structure for NP0061961 (Kibdelin D)