NP-MRD: Showing NP-Card for Argyrin D (NP0004281)

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Record Information

Version

2.0

Created at

2020-12-09 01:47:33 UTC

Updated at

2021-07-15 16:48:45 UTC

NP-MRD ID

NP0004281

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Argyrin D

Provided By

NPAtlas

Description

Argyrin D is found in Archangium gephyra and Archangium gephyra Ar 8082. Based on a literature review very few articles have been published on (4S,7S,13R,22R)-13-ethyl-2,5,8,11,14,20-hexahydroxy-4-[(1H-indol-3-yl)methyl]-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]Hexacosa-1(25),2,5,8,11,14,20,23(26)-octaen-17-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

109114  0  0  0  0            999 V2000
    7.6106    2.2484    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    2.6721    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    3.7851    1.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    4.0723    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    5.1347   -0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    3.3004    0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4327    2.5988    1.6668 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3440    3.6396    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    4.2685    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    3.8552    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    4.6074    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    2.6286   -0.7334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6263    2.6281   -0.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    1.8520   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    2.3770    1.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    0.4565   -0.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4901    0.6129   -0.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3068    1.3820    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    1.0779    1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -0.2266    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327    2.1703    2.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    3.1638    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854    4.4724    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    5.3478    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    4.9514   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    3.6385   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    3.2899   -1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    4.1688   -3.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    2.7437    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.4074    0.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -1.7995    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -2.1067    1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -2.8270   -0.0158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3744   -3.1032    0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1263   -4.1625   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -4.0070   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -5.2065   -1.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805   -6.1720   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769   -7.5379   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -8.3157    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -7.6498    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -6.2863    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -5.5180    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -4.0078   -0.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -4.6984   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -5.8947    0.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -4.3572   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -5.2089   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -4.2868   -1.3899 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -2.9106   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -3.2257   -0.2608 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -1.6047   -0.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3547   -1.4596    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973   -1.8260   -0.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397   -0.8538   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -1.1633   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078    0.5518   -1.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4994    1.4602   -1.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    1.8301   -2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947    1.9758   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675    1.8076   -0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232    2.7182    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2852    1.4140    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    4.5618    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    2.6357   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506    1.8076    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    2.1276    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    4.6350    2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    3.6874    3.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    3.3870    3.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008    5.3009    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    1.6964   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.7500   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    3.4153   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    0.0313   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.4037   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    1.1091   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574   -0.8843    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -0.6570    2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -0.1167    3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    2.1860    2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736    4.7709    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495    6.3515    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    5.6608   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    3.6120   -3.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    4.6653   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    4.9605   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -0.0186    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -2.2341   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -2.1973    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -3.3770    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903   -3.0840   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987   -5.4623   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -8.0491   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -9.3972    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -8.2288    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -5.7958    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826   -4.6080   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -6.2152   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -0.8381   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -1.0553    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -2.4438    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -0.7677    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.7224    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.5793   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    0.7540   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    1.6935   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913    1.2188   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    2.8806   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  1  0  0  0  0
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 29 18  1  0  0  0  0
 43 35  1  0  0  0  0
 51 47  1  0  0  0  0
 29 22  1  0  0  0  0
 43 38  1  0  0  0  0
  1 62  1  0  0  0  0
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  3 64  1  0  0  0  0
  6 65  1  6  0  0  0
  7 66  1  0  0  0  0
  7 67  1  0  0  0  0
  8 68  1  0  0  0  0
  8 69  1  0  0  0  0
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  9 71  1  0  0  0  0
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 52100  1  6  0  0  0
 53101  1  0  0  0  0
 53102  1  0  0  0  0
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 57106  1  0  0  0  0
 59107  1  0  0  0  0
 59108  1  0  0  0  0
 59109  1  0  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    7.6106    2.2484    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    2.6721    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    3.7851    1.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    4.0723    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    5.1347   -0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    3.3004    0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4327    2.5988    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    3.6396    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    4.2685    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    3.8552    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    4.6074    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    2.6286   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    2.6281   -0.7096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    1.8520   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3068    1.3820    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    1.0779    1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -0.2266    2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327    2.1703    2.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    3.1638    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854    4.4724    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    5.3478    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    4.9514   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161    3.6385   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    3.2899   -1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    4.1688   -3.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    2.7437    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.4074    0.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117513D          

109114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C([H])([H])N(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C(N([H])C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C12)C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H48N10O8S/c1-7-27-38(56)47-23(4)42(59)52(5)19-35(54)46-22(3)41-51-32(20-61-41)40(58)49-30(15-24-17-43-28-12-9-8-11-25(24)28)39(57)50-31(37(55)44-18-34(53)48-27)16-26-21(2)45-29-13-10-14-33(60-6)36(26)29/h8-14,17,20,22,27,30-31,43,45H,4,7,15-16,18-19H2,1-3,5-6H3,(H,44,55)(H,46,54)(H,47,56)(H,48,53)(H,49,58)(H,50,57)/t22-,27-,30+,31+/m1/s1

> <INCHI_KEY>
YWFWQSOGXWSPNY-RAPHMYFOSA-N

> <FORMULA>
C42H48N10O8S

> <MOLECULAR_WEIGHT>
852.97

> <EXACT_MASS>
852.33772972

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
89.84426692994359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,13R,22R)-13-ethyl-4-[(1H-indol-3-yl)methyl]-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
0.38280606333333467

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.973978109465044

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.578344032694984

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7045012704842682

> <JCHEM_POLAR_SURFACE_AREA>
248.60999999999999

> <JCHEM_REFRACTIVITY>
224.9052

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
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   -5.3903   -3.0840   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987   -5.4623   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -8.0491   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -9.3972    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038   -8.2288    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -5.7958    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826   -4.6080   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -6.2152   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -0.8381   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -1.0553    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -2.4438    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -0.7677    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -2.7224    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.5793   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    0.7540   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    1.6935   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913    1.2188   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    2.8806   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 16 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 33 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 60  2  1  0
 29 18  1  0
 43 35  1  0
 51 47  1  0
 29 22  1  0
 43 38  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  0
  6 65  1  6
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 16 75  1  6
 17 76  1  0
 17 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 23 82  1  0
 24 83  1  0
 25 84  1  0
 28 85  1  0
 28 86  1  0
 28 87  1  0
 30 88  1  0
 33 89  1  6
 34 90  1  0
 34 91  1  0
 36 92  1  0
 37 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 42 97  1  0
 44 98  1  0
 48 99  1  0
 52100  1  6
 53101  1  0
 53102  1  0
 53103  1  0
 54104  1  0
 57105  1  0
 57106  1  0
 59107  1  0
 59108  1  0
 59109  1  0
M  END

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       7.611   2.248   2.060  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.043   2.672   0.914  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.176   3.785   1.052  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.978   4.072   0.363  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.966   5.135  -0.364  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.712   3.300   0.367  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.433   2.599   1.667  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.344   3.640   2.770  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.596   4.269   0.202  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.270   3.855   0.003  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.359   4.607   0.503  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.827   2.629  -0.733  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.626   2.628  -0.710  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.518   1.852  -0.022  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.091   2.377   1.047  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.027   0.457  -0.220  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.490   0.613  -0.586  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.307   1.382   0.365  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.868   1.078   1.564  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.850  -0.227   2.275  0.00  0.00           C+0
HETATM   21  N   UNK     0      -5.533   2.170   2.079  0.00  0.00           N+0
HETATM   22  C   UNK     0      -5.403   3.164   1.223  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.885   4.472   1.260  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.637   5.348   0.248  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.901   4.951  -0.831  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.416   3.639  -0.868  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.681   3.290  -1.982  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.415   4.169  -3.037  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.660   2.744   0.147  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.679  -0.407   0.828  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.346  -1.800   0.797  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.378  -2.107   1.589  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.987  -2.827  -0.016  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.374  -3.103   0.588  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.126  -4.162  -0.110  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.051  -4.007  -1.122  0.00  0.00           C+0
HETATM   37  N   UNK     0      -5.500  -5.207  -1.518  0.00  0.00           N+0
HETATM   38  C   UNK     0      -4.880  -6.172  -0.776  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.977  -7.538  -0.761  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.235  -8.316   0.120  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.399  -7.650   0.975  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.298  -6.286   0.965  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.029  -5.518   0.096  0.00  0.00           C+0
HETATM   44  N   UNK     0      -1.340  -4.008  -0.395  0.00  0.00           N+0
HETATM   45  C   UNK     0      -0.158  -4.698  -0.254  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.223  -5.895   0.295  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.246  -4.357  -0.616  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.120  -5.209  -1.324  0.00  0.00           C+0
HETATM   49  S   UNK     0       3.550  -4.287  -1.390  0.00  0.00           S+0
HETATM   50  C   UNK     0       2.997  -2.911  -0.544  0.00  0.00           C+0
HETATM   51  N   UNK     0       1.762  -3.226  -0.261  0.00  0.00           N+0
HETATM   52  C   UNK     0       3.648  -1.605  -0.124  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.355  -1.460   1.335  0.00  0.00           C+0
HETATM   54  N   UNK     0       5.097  -1.826  -0.272  0.00  0.00           N+0
HETATM   55  C   UNK     0       5.940  -0.854  -0.863  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.087  -1.163  -1.245  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.408   0.552  -1.014  0.00  0.00           C+0
HETATM   58  N   UNK     0       6.499   1.460  -1.296  0.00  0.00           N+0
HETATM   59  C   UNK     0       6.672   1.830  -2.684  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.395   1.976  -0.325  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.668   1.808  -0.564  0.00  0.00           O+0
HETATM   62  H   UNK     0       7.423   2.718   3.022  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.285   1.414   2.025  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.447   4.562   1.789  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.664   2.636  -0.523  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.151   1.808   1.933  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.443   2.128   1.611  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.578   4.635   2.402  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.325   3.687   3.227  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.034   3.387   3.575  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.801   5.301   0.235  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.245   1.696  -0.358  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.128   2.750  -1.818  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.037   3.415  -1.333  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.566   0.031  -1.179  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.901  -0.404  -0.794  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.545   1.109  -1.608  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.557  -0.884   1.689  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.853  -0.657   2.348  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.236  -0.117   3.321  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.038   2.186   2.983  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.474   4.771   2.140  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.050   6.351   0.355  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.715   5.661  -1.624  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.030   3.612  -3.945  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.360   4.665  -3.347  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.680   4.960  -2.751  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.634  -0.019   1.840  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.301  -2.234  -0.974  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.984  -2.197   0.534  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.271  -3.377   1.661  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.390  -3.084  -1.556  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.199  -5.462  -2.257  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.642  -8.049  -1.450  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.330  -9.397   0.112  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.804  -8.229   1.683  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.631  -5.796   1.653  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.083  -4.608  -1.028  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.904  -6.215  -1.721  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.256  -0.838  -0.781  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.271  -1.055   1.852  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.156  -2.444   1.811  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.515  -0.768   1.527  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.468  -2.722   0.077  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.624   0.579  -1.783  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.935   0.754  -0.027  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.735   1.694  -3.268  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.491   1.219  -3.157  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.959   2.881  -2.855  0.00  0.00           H+0
CONECT    1    2   62   63                                                  
CONECT    2    1    3   60                                                  
CONECT    3    2    4   64                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9   65                                             
CONECT    7    6    8   66   67                                             
CONECT    8    7   68   69   70                                             
CONECT    9    6   10   71                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   72   73                                             
CONECT   13   12   14   74                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   30   75                                             
CONECT   17   16   18   76   77                                             
CONECT   18   17   19   29                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   78   79   80                                             
CONECT   21   19   22   81                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   82                                                  
CONECT   24   23   25   83                                                  
CONECT   25   24   26   84                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   85   86   87                                             
CONECT   29   26   18   22                                                  
CONECT   30   16   31   88                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44   89                                             
CONECT   34   33   35   90   91                                             
CONECT   35   34   36   43                                                  
CONECT   36   35   37   92                                                  
CONECT   37   36   38   93                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   94                                                  
CONECT   40   39   41   95                                                  
CONECT   41   40   42   96                                                  
CONECT   42   41   43   97                                                  
CONECT   43   42   35   38                                                  
CONECT   44   33   45   98                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51                                                  
CONECT   48   47   49   99                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   47                                                       
CONECT   52   50   53   54  100                                             
CONECT   53   52  101  102  103                                             
CONECT   54   52   55  104                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  105  106                                             
CONECT   58   57   59   60                                                  
CONECT   59   58  107  108  109                                             
CONECT   60   58   61    2                                                  
CONECT   61   60                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   17                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   30                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   44                                                            
CONECT   99   48                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   53                                                            
CONECT  103   53                                                            
CONECT  104   54                                                            
CONECT  105   57                                                            
CONECT  106   57                                                            
CONECT  107   59                                                            
CONECT  108   59                                                            
CONECT  109   59                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  228    0
END

RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    7.6106    2.2484    2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    2.6721    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763    3.7851    1.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    4.0723    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    5.1347   -0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    3.3004    0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4327    2.5988    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    3.6396    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    4.2685    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    3.8552    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    4.6074    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4161    3.6385   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2464   -4.3572   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -5.2089   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7349    1.6935   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9586    2.8806   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈N₁₀O₈S

Average Mass

852.9700 Da

Monoisotopic Mass

852.33773 Da

IUPAC Name

(4S,7S,13R,22R)-13-ethyl-4-[(1H-indol-3-yl)methyl]-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

Traditional Name

(4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

CC[C@H]1NC(=O)CNC(=O)[C@H](CC2=C(C)NC3=C2C(OC)=CC=C3)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C2=CSC(=N2)[C@@H](C)NC(=O)CN(C)C(=O)C(=C)NC1=O

InChI Identifier

InChI=1S/C42H48N10O8S/c1-7-27-38(56)47-23(4)42(59)52(5)19-35(54)46-22(3)41-51-32(20-61-41)40(58)49-30(15-24-17-43-28-12-9-8-11-25(24)28)39(57)50-31(37(55)44-18-34(53)48-27)16-26-21(2)45-29-13-10-14-33(60-6)36(26)29/h8-14,17,20,22,27,30-31,43,45H,4,7,15-16,18-19H2,1-3,5-6H3,(H,44,55)(H,46,54)(H,47,56)(H,48,53)(H,49,58)(H,50,57)/t22-,27-,30+,31+/m1/s1

InChI Key

YWFWQSOGXWSPNY-RAPHMYFOSA-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
Archangium gephyra	NPAtlas	12195959
Archangium gephyra Ar 8082	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	3.1	ALOGPS
logP	0.38	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	248.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	224.91 m³·mol⁻¹	ChemAxon
Polarizability	89.84 Å³	ChemAxon
Number of Rings	6	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

NPAtlas ID

NPA005624

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9062666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10887401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Argyrin D (NP0004281)

MOL for NP0004281 (Argyrin D)

3D MOL for NP0004281 (Argyrin D)

3D SDF for NP0004281 (Argyrin D)

3D-SDF for NP0004281 (Argyrin D)

PDB for NP0004281 (Argyrin D)

3D PDB for NP0004281 (Argyrin D)

SMILES for NP0004281 (Argyrin D)

INCHI for NP0004281 (Argyrin D)

Structure for NP0004281 (Argyrin D)

3D Structure for NP0004281 (Argyrin D)