NP-MRD: Showing NP-Card for Leupyrrin B2 (NP0004889)

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Record Information

Version

2.0

Created at

2020-12-09 02:17:32 UTC

Updated at

2021-07-15 16:50:27 UTC

NP-MRD ID

NP0004889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leupyrrin B2

Provided By

NPAtlas

Description

(7Z,16Z)-12-(hydroxymethyl)-22-{[(3Z,4Z)-4-[(3E)-5-methoxypent-3-en-2-ylidene]-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]Pentacosa-1(23),2,4,7,16-pentaene-11,15,18-trione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Leupyrrin B2 is found in Sorangium and Sorangium cellulosum. Based on a literature review very few articles have been published on (7Z,16Z)-12-(hydroxymethyl)-22-{[(3Z,4Z)-4-[(3E)-5-methoxypent-3-en-2-ylidene]-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1²,⁵.0⁹,¹³]Pentacosa-1(23),2,4,7,16-pentaene-11,15,18-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117593D          

107111  0  0  0  0            999 V2000
    8.1107    2.5321    3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195    2.8637    3.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    3.7615    3.4711 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2885    3.3523    2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    2.1879    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    1.8433    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    2.8504   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.6165    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -0.5456    0.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6987   -1.0736   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0710   -1.4616 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8651   -2.4209   -1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8254   -3.5518   -1.5053 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1613   -4.8612   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524   -3.5709   -2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.0480   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    0.3997   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.2738   -2.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1882    0.8227   -3.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    0.9867   -2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.3135   -2.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.0729   -2.0733 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4440   -1.1841   -0.5985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7469   -0.7768   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.3853    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.2243    1.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -2.2107    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -3.5261    0.7138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0020   -4.4664    0.6453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5715   -4.7033   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -5.7930    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -1.7740   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -0.3927   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    0.0121   -2.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    0.4876   -0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    1.0314    0.5408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9967    2.5573    0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8799    2.5610    1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807    1.5306    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    1.2909    3.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    0.7957    2.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3785    1.5421    2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -0.6069    2.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5482   -1.1107    2.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631    3.2457   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611    2.7202   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    4.2975   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158    4.5262   -0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0163    3.7512   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    4.3498   -2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    3.4003   -3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    2.2418   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    2.4848   -1.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    1.7442    3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8687    2.3275    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    3.4602    3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195    4.6656    3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    4.1802    4.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    4.0909    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    1.4102    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462    3.8322    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    3.0186    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    2.7766   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -1.2354    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -0.2565    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961   -1.0729   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   -2.6041   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -2.5239   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -3.5009   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -5.6132   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -5.2407   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -4.7959   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -3.0420   -3.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -4.6279   -3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -3.1661   -3.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    1.1684   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -0.8201   -3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -2.0770   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.5933   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -2.2515   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -4.0304    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -3.4233    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -3.9970    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -5.7798   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -4.4767   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -4.1172   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -6.4576    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -6.2736    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -5.6236    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -2.5503   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    0.9382    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393    2.9532    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8342    0.9001    3.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0773    2.4556    3.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135    1.6727    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -0.6318    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -1.2778    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1537   -0.3606    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    2.0736   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038    2.2099   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098    3.6238   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    4.9940   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    5.6604   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    4.3960    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    5.3899   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    3.5231   -4.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    1.7743   -0.5435 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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 16  8  1  0  0  0  0
 22 18  1  0  0  0  0
 41 36  1  0  0  0  0
 53 49  1  0  0  0  0
 52 20  1  0  0  0  0
  1 54  1  0  0  0  0
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 51106  1  0  0  0  0
 53107  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
    8.1107    2.5321    3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195    2.8637    3.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    3.7615    3.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    3.3523    2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    2.1879    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    1.8433    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    2.8504   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.6165    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -0.5456    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987   -1.0736   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0710   -1.4616 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8651   -2.4209   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -3.5518   -1.5053 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1613   -4.8612   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524   -3.5709   -2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.0480   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    0.3997   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.2738   -2.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1882    0.8227   -3.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    0.9867   -2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.3135   -2.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.0729   -2.0733 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4440   -1.1841   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.7768   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.3853    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.2243    1.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -2.2107    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -3.5261    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -4.4664    0.6453 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117593D          

107111  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(C(=O)O[C@@]2([H])\C(=C([H])/C([H])([H])C3=C([H])C([H])=C(N3[H])C3=N[C@@]([H])(C(\[H])=C4\C(=C(\C(\[H])=C(/[H])C([H])([H])OC([H])([H])[H])/C([H])([H])[H])\C([H])([H])O[C@@]\4([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O3)C([H])([H])OC(=O)\C(=C([H])/C(=O)O[C@@]12[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H54N2O10/c1-23(2)16-27-18-35(45)52-37-36(53-40(47)41(37,7)22-44)26(6)11-12-28-13-14-31(42-28)38-43-32(34(51-38)21-50-39(27)46)19-29-30(25(5)10-9-15-48-8)20-49-33(29)17-24(3)4/h9-11,13-14,18-19,23-24,32-34,36-37,42,44H,12,15-17,20-22H2,1-8H3/b10-9+,26-11-,27-18-,29-19-,30-25+/t32-,33-,34+,36-,37+,41+/m0/s1

> <INCHI_KEY>
SRCDTOUUBIJABY-UTBLLLGKSA-N

> <FORMULA>
C41H54N2O10

> <MOLECULAR_WEIGHT>
734.887

> <EXACT_MASS>
734.377845947

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
79.98263252966714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,9S,12R,13S,16Z,21S,22S)-12-(hydroxymethyl)-22-{[(2S,3Z,4Z)-4-[(3E)-5-methoxypent-3-en-2-ylidene]-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1^{2,5}.0^{9,13}]pentacosa-1(23),2,4,7,16-pentaene-11,15,18-trione

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.938807607666667

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.841080386438975

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.81992684257267

> <JCHEM_PKA_STRONGEST_BASIC>
2.5220068936408824

> <JCHEM_POLAR_SURFACE_AREA>
154.96999999999997

> <JCHEM_REFRACTIVITY>
202.13700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,9S,12R,13S,16Z,21S,22S)-12-(hydroxymethyl)-22-{[(2S,3Z,4Z)-4-[(3E)-5-methoxypent-3-en-2-ylidene]-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1^{2,5}.0^{9,13}]pentacosa-1(23),2,4,7,16-pentaene-11,15,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
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   -2.0163    3.7512   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2135    1.6727    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -0.6318    3.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -1.2778    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1537   -0.3606    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5912    2.0736   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038    2.2099   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098    3.6238   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    4.9940   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    5.6604   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    4.3960    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    5.3899   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    3.5231   -4.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    1.7743   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 37 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 16  8  1  0
 22 18  1  0
 41 36  1  0
 53 49  1  0
 52 20  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  5 60  1  0
  7 61  1  0
  7 62  1  0
  7 63  1  0
  9 64  1  0
  9 65  1  0
 11 66  1  6
 12 67  1  0
 12 68  1  0
 13 69  1  1
 14 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 15 75  1  0
 17 76  1  0
 18 77  1  6
 22 78  1  6
 23 79  1  0
 23 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  1
 30 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 36 91  1  6
 37 92  1  1
 42 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
 47102  1  0
 48103  1  0
 48104  1  0
 50105  1  0
 51106  1  0
 53107  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       8.111   2.532   3.210  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.019   2.864   3.967  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.146   3.761   3.471  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.289   3.352   2.337  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.256   2.188   1.746  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.384   1.843   0.617  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.481   2.850  -0.024  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.476   0.617   0.150  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.330  -0.546   0.546  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.699  -1.074  -0.712  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.508  -1.071  -1.462  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.865  -2.421  -1.102  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.825  -3.552  -1.505  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.161  -4.861  -1.132  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.052  -3.571  -2.999  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.680   0.048  -0.947  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.497   0.400  -1.346  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.794  -0.274  -2.506  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.188   0.823  -3.226  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.016   0.987  -2.704  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.453  -0.314  -2.583  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.604  -1.073  -2.073  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.444  -1.184  -0.599  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.747  -0.777  -0.043  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.748  -1.385   0.634  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.769  -1.224   1.923  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.825  -2.211   0.103  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.192  -3.526   0.714  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.002  -4.466   0.645  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.571  -4.703  -0.780  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.355  -5.793   1.283  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.519  -1.774  -0.963  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.952  -0.393  -1.138  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.800   0.012  -2.362  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.449   0.488  -0.315  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.274   1.031   0.541  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.997   2.557   0.608  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.880   2.561   1.411  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.981   1.531   2.381  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.218   1.291   3.331  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.192   0.796   2.020  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.378   1.542   2.651  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.301  -0.607   2.455  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.548  -1.111   2.023  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.063   3.246  -0.636  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.061   2.720  -1.660  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.388   4.298  -1.039  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.016   4.526  -0.604  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.016   3.751  -1.455  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.381   4.350  -2.570  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.588   3.400  -3.125  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.762   2.242  -2.330  0.00  0.00           C+0
HETATM   53  N   UNK     0      -1.620   2.485  -1.341  0.00  0.00           N+0
HETATM   54  H   UNK     0       8.735   1.744   3.693  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.869   2.328   2.178  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.803   3.460   3.146  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.720   4.666   3.081  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.466   4.180   4.256  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.570   4.091   1.920  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.889   1.410   2.133  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.046   3.832   0.104  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.544   3.019   0.487  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.456   2.777  -1.132  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.780  -1.235   1.174  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.266  -0.257   1.048  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.696  -1.073  -2.522  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.934  -2.604  -1.656  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.739  -2.524  -0.009  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.787  -3.501  -1.004  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.978  -5.613  -0.976  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.567  -5.241  -1.975  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.593  -4.796  -0.180  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.185  -3.042  -3.489  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.009  -4.628  -3.388  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.028  -3.166  -3.308  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.961   1.168  -0.833  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.527  -0.820  -3.128  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.677  -2.077  -2.568  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.260  -0.593  -0.084  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.735  -2.252  -0.342  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.003  -4.030   0.176  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.554  -3.423   1.760  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.203  -3.997   1.254  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.280  -5.780  -0.947  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.329  -4.477  -1.532  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.642  -4.117  -0.951  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.700  -6.458   0.440  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.490  -6.274   1.788  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.205  -5.624   1.986  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.748  -2.550  -1.715  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.340   0.938   0.255  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.839   2.953   1.262  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.834   0.900   3.471  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.077   2.456   3.176  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.213   1.673   1.938  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.407  -0.632   3.585  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.466  -1.278   2.253  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.154  -0.361   1.798  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.591   2.074  -2.397  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.904   2.210  -1.200  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.510   3.624  -2.170  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.869   4.994  -1.706  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.853   5.660  -0.801  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.940   4.396   0.476  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.503   5.390  -2.928  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.059   3.523  -4.018  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.967   1.774  -0.544  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   57   58                                             
CONECT    4    3    5   59                                                  
CONECT    5    4    6   60                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   61   62   63                                             
CONECT    8    6    9   16                                                  
CONECT    9    8   10   64   65                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   16   66                                             
CONECT   12   11   13   67   68                                             
CONECT   13   12   14   15   69                                             
CONECT   14   13   70   71   72                                             
CONECT   15   13   73   74   75                                             
CONECT   16   11   17    8                                                  
CONECT   17   16   18   76                                                  
CONECT   18   17   19   22   77                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   52                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   18   78                                             
CONECT   23   22   24   79   80                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   81   82                                             
CONECT   29   28   30   31   83                                             
CONECT   30   29   84   85   86                                             
CONECT   31   29   87   88   89                                             
CONECT   32   27   33   90                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41   91                                             
CONECT   37   36   38   45   92                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   36                                             
CONECT   42   41   93   94   95                                             
CONECT   43   41   44   96   97                                             
CONECT   44   43   98                                                       
CONECT   45   37   46   47                                                  
CONECT   46   45   99  100  101                                             
CONECT   47   45   48  102                                                  
CONECT   48   47   49  103  104                                             
CONECT   49   48   50   53                                                  
CONECT   50   49   51  105                                                  
CONECT   51   50   52  106                                                  
CONECT   52   51   53   20                                                  
CONECT   53   52   49  107                                                  
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   50                                                            
CONECT  106   51                                                            
CONECT  107   53                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  222    0
END

RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
    8.1107    2.5321    3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195    2.8637    3.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    3.7615    3.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    3.3523    2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    2.1879    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    1.8433    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    2.8504   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.6165    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -0.5456    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987   -1.0736   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0710   -1.4616 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8651   -2.4209   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -3.5518   -1.5053 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1613   -4.8612   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524   -3.5709   -2.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.0480   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    0.3997   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.2738   -2.5065 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₁H₅₄N₂O₁₀

Average Mass

734.8870 Da

Monoisotopic Mass

734.37785 Da

IUPAC Name

(7Z,9S,12R,13S,16Z,21S,22S)-12-(hydroxymethyl)-22-{[(2S,3Z,4Z)-4-[(3E)-5-methoxypent-3-en-2-ylidene]-2-(2-methylpropyl)oxolan-3-ylidene]methyl}-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.1^{2,5}.0^{9,13}]pentacosa-1(23),2,4,7,16-pentaene-11,15,18-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC\C=C\C(\C)=C1/COC(CC(C)C)/C/1=C\C1N=C2OC1COC(=O)\C(CC(C)C)=C/C(=O)OC1C(OC(=O)C1(C)CO)\C(C)=C/CC1=CC=C2N1

InChI Identifier

InChI=1S/C41H54N2O10/c1-23(2)16-27-18-35(45)52-37-36(53-40(47)41(37,7)22-44)26(6)11-12-28-13-14-31(42-28)38-43-32(34(51-38)21-50-39(27)46)19-29-30(25(5)10-9-15-48-8)20-49-33(29)17-24(3)4/h9-11,13-14,18-19,23-24,32-34,36-37,42,44H,12,15-17,20-22H2,1-8H3/b10-9+,26-11-,27-18-,29-19-,30-25+

InChI Key

SRCDTOUUBIJABY-UTBLLLGKSA-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
Sorangium	NPAtlas	14510597
Sorangium cellulosum	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Gamma butyrolactone
Heteroaromatic compound
Oxazoline
Oxolane
Pyrrole
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organic oxygen compound
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	5.51	ALOGPS
logP	5.94	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	2.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	202.14 m³·mol⁻¹	ChemAxon
Polarizability	79.98 Å³	ChemAxon
Number of Rings	5	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

NPA012747

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

42616006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Leupyrrin B2 (NP0004889)

MOL for NP0004889 (Leupyrrin B2)

3D MOL for NP0004889 (Leupyrrin B2)

3D SDF for NP0004889 (Leupyrrin B2)

3D-SDF for NP0004889 (Leupyrrin B2)

PDB for NP0004889 (Leupyrrin B2)

3D PDB for NP0004889 (Leupyrrin B2)

SMILES for NP0004889 (Leupyrrin B2)

INCHI for NP0004889 (Leupyrrin B2)

Structure for NP0004889 (Leupyrrin B2)

3D Structure for NP0004889 (Leupyrrin B2)