NP-MRD: Showing NP-Card for mechercharmycin A (NP0028165)

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Record Information

Version

2.0

Created at

2021-06-19 20:07:33 UTC

Updated at

2021-06-29 23:54:46 UTC

NP-MRD ID

NP0028165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mechercharmycin A

Provided By

JEOL Database JEOL Logo

Description

mechercharmycin A is found in Thermoactinomyces sp. YM3-251. mechercharmycin A was first documented in 2005 (Kanoh, K., et al.). Based on a literature review very few articles have been published on (20R,23S)-20-[(2S)-butan-2-yl]-26-methylidene-16-phenyl-23-(propan-2-yl)-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1²,⁵.1⁶,⁹.1¹⁰,¹³.1¹⁴,¹⁷]Tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,18,21,24,27(30)-tridecaene-18,21,24-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122073D          

 83 89  0  0  0  0            999 V2000
    5.0725   -0.3646   -3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 83 89  0  0  0  0  0  0  0  0999 V2000
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   -0.1906    1.5916   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    3.5485   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    2.1293   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.9296   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    3.5420   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    2.5054   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    0.8812    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    2.5013    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.9798   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943    0.5036   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3138    0.4631    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6906   -0.1847    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5003   -1.7000    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9099   -2.5683   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358   -1.9427   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -0.0047    5.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    1.2166    7.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    2.0521    5.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804    1.2906    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  2  0
 46 42  1  0
 41 37  1  0
  6 10  1  0
 10 11  1  0
  2  1  2  3
 11 13  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 48 49  1  0
 37 35  1  0
 35 36  2  0
 11 12  2  0
  2  3  1  0
 13 14  1  0
 49 50  1  0
 36 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 13 18  1  0
 32 23  1  0
 23 22  2  0
  3  4  1  0
 18 19  1  0
 50 51  2  0
 22 21  1  0
 21 25  2  0
 25 24  1  0
 24 23  1  0
 45 47  1  0
 19 21  1  0
  7  8  1  0
  4  5  2  0
  7  9  1  0
 19 20  2  0
 14 15  1  0
 42 43  2  0
 14 16  1  0
 51 47  1  0
 16 17  1  0
  4  6  1  0
 47 48  2  0
 26 27  2  0
  6  7  1  0
 27 28  1  0
 50  2  1  0
 28 29  2  0
 43 44  1  0
 29 30  1  0
 44 45  1  0
 30 31  2  0
 31 26  1  0
 25 26  1  0
 48 83  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  6 55  1  1
  7 56  1  1
 10 63  1  0
 13 64  1  1
 14 65  1  6
 18 74  1  0
 43 82  1  0
 38 81  1  0
 33 80  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
  9 62  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 17 73  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
M  END


  Mrv1652306192122073D          

 83 89  0  0  0  0            999 V2000
    5.0725   -0.3646   -3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -0.1722   -2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.4437   -2.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.9623   -3.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -1.2826   -4.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -1.1701   -2.2687 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8663   -2.4739   -1.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2988   -2.5689   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -3.7403   -2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -1.1626   -3.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -0.5304   -3.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -0.6440   -4.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    0.3435   -2.0506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2438    1.7349   -2.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8400    2.6319   -3.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    2.4933   -0.7855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2916    1.9245    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.4327   -2.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    0.2373   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    0.2703   -1.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.0237    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    0.2019    0.7867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    0.0552    2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215   -0.2723    2.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289   -0.3146    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367   -0.6835    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6480   -0.2057    1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9965   -0.5690    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4512   -1.4196    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5587   -1.9075   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096   -1.5446   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    0.2598    3.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    0.1929    4.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    0.4821    5.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.6871    4.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    0.5560    3.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    1.0400    4.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.2491    6.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    1.6193    6.3725 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    1.4238    4.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.1528    4.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.5093    3.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    1.7945    4.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    1.7004    3.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256    1.3419    2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    1.2480    2.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    1.0146    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640    1.0406   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    0.6248   -1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.3500   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824    0.5981   -0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220   -0.1291   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.7609   -4.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -0.2110   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.3201   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.4555   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -2.6378   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -3.4572    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -1.6965    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -4.6300   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -3.8587   -2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -3.7275   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.6353   -4.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.1910   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    1.5916   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    3.5485   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    2.1293   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.9296   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    3.5420   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    2.5054   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    0.8812    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    2.5013    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.9798   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943    0.5036   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3138    0.4631    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6906   -0.1847    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5003   -1.7000    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9099   -2.5683   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358   -1.9427   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -0.0047    5.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    1.2166    7.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    2.0521    5.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804    1.2906    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  2  0  0  0  0
 46 42  1  0  0  0  0
 41 37  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  2  3  0  0  0
 11 13  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  1  0  0  0  0
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 37 35  1  0  0  0  0
 35 36  2  0  0  0  0
 11 12  2  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
 49 50  1  0  0  0  0
 36 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 13 18  1  0  0  0  0
 32 23  1  0  0  0  0
 23 22  2  0  0  0  0
  3  4  1  0  0  0  0
 18 19  1  0  0  0  0
 50 51  2  0  0  0  0
 22 21  1  0  0  0  0
 21 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 45 47  1  0  0  0  0
 19 21  1  0  0  0  0
  7  8  1  0  0  0  0
  4  5  2  0  0  0  0
  7  9  1  0  0  0  0
 19 20  2  0  0  0  0
 14 15  1  0  0  0  0
 42 43  2  0  0  0  0
 14 16  1  0  0  0  0
 51 47  1  0  0  0  0
 16 17  1  0  0  0  0
  4  6  1  0  0  0  0
 47 48  2  0  0  0  0
 26 27  2  0  0  0  0
  6  7  1  0  0  0  0
 27 28  1  0  0  0  0
 50  2  1  0  0  0  0
 28 29  2  0  0  0  0
 43 44  1  0  0  0  0
 29 30  1  0  0  0  0
 44 45  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 25 26  1  0  0  0  0
 48 83  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  3 54  1  0  0  0  0
  6 55  1  1  0  0  0
  7 56  1  1  0  0  0
 10 63  1  0  0  0  0
 13 64  1  1  0  0  0
 14 65  1  6  0  0  0
 18 74  1  0  0  0  0
 43 82  1  0  0  0  0
 38 81  1  0  0  0  0
 33 80  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C(OC(=N2)C2=C([H])OC(=N2)C2=C([H])SC(=N2)C2=C([H])OC(=N2)C2=C([H])OC1=N2)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H32N8O7S/c1-6-17(4)25-29(45)41-24(16(2)3)28(44)36-18(5)31-37-20(12-47-31)32-39-22(14-49-32)35-40-23(15-51-35)33-38-21(13-48-33)34-43-26(30(46)42-25)27(50-34)19-10-8-7-9-11-19/h7-17,24-25H,5-6H2,1-4H3,(H,36,44)(H,41,45)(H,42,46)/t17-,24-,25+/m0/s1

> <INCHI_KEY>
YIJVJFCLUNYXQX-WGXRPPGPSA-N

> <FORMULA>
C35H32N8O7S

> <MOLECULAR_WEIGHT>
708.75

> <EXACT_MASS>
708.211466576

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
75.30045622448615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(20R,23S)-20-[(2S)-butan-2-yl]-26-methylidene-16-phenyl-23-(propan-2-yl)-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1^{2,5}.1^{6,9}.1^{10,13}.1^{14,17}]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.564978730000001

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.875050512193724

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84384563964538

> <JCHEM_PKA_STRONGEST_BASIC>
-0.755933539557836

> <JCHEM_POLAR_SURFACE_AREA>
204.30999999999995

> <JCHEM_REFRACTIVITY>
221.62069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(20R,23S)-20-[(2S)-butan-2-yl]-23-isopropyl-26-methylidene-16-phenyl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1^{2,5}.1^{6,9}.1^{10,13}.1^{14,17}]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 89  0  0  0  0  0  0  0  0999 V2000
    5.0725   -0.3646   -3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -0.1722   -2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.4437   -2.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.9623   -3.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -1.2826   -4.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -1.1701   -2.2687 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8964    0.6871    4.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348    0.5560    3.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    1.2491    6.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5827    1.1528    4.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3083    1.7945    4.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    1.7004    3.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9786    1.2480    2.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    1.0146    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640    1.0406   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    0.6248   -1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.3500   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824    0.5981   -0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220   -0.1291   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.7609   -4.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -0.2110   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.3201   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.4555   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -2.6378   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -3.4572    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -1.6965    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -4.6300   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -3.8587   -2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -3.7275   -2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.6353   -4.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -0.1910   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    1.5916   -2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    3.5485   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    2.1293   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.9296   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    3.5420   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    2.5054   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    0.8812    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    2.5013    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    1.9798   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943    0.5036   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3138    0.4631    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6906   -0.1847    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5003   -1.7000    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9099   -2.5683   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5358   -1.9427   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441   -0.0047    5.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    1.2166    7.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    2.0521    5.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804    1.2906    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  2  0
 46 42  1  0
 41 37  1  0
  6 10  1  0
 10 11  1  0
  2  1  2  3
 11 13  1  0
 37 38  2  0
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 48 49  1  0
 37 35  1  0
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  6 55  1  1
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 31 79  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.072  -0.365  -3.724  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.469  -0.172  -2.546  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.143  -0.444  -2.252  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.141  -0.962  -3.043  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.257  -1.283  -4.224  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.807  -1.170  -2.269  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.866  -2.474  -1.436  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.299  -2.569  -0.447  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.914  -3.740  -2.298  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.275  -1.163  -3.248  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.477  -0.530  -3.250  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.180  -0.644  -4.261  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.935   0.344  -2.051  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.244   1.735  -2.127  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.840   2.632  -3.225  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.268   2.493  -0.786  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.292   1.925   0.236  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.392   0.433  -2.207  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.460   0.237  -1.382  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.570   0.270  -1.916  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.305   0.024   0.055  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.136   0.202   0.787  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.502   0.055   2.049  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.822  -0.272   2.198  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.329  -0.315   0.929  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.737  -0.684   0.853  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.648  -0.206   1.808  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.996  -0.569   1.758  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.451  -1.420   0.754  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.559  -1.908  -0.198  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.210  -1.545  -0.146  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.571   0.260   3.288  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.000   0.193   4.590  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.943   0.482   5.399  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.896   0.687   4.529  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.235   0.556   3.256  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.565   1.040   4.992  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.937   1.249   6.303  0.00  0.00           C+0
HETATM   39  S   UNK     0       2.620   1.619   6.372  0.00  0.00           S+0
HETATM   40  C   UNK     0       2.720   1.424   4.676  0.00  0.00           C+0
HETATM   41  N   UNK     0       1.583   1.153   4.074  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.019   1.509   3.817  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.308   1.795   4.188  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.100   1.700   3.069  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.226   1.342   2.071  0.00  0.00           C+0
HETATM   46  N   UNK     0       3.979   1.248   2.478  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.563   1.015   0.592  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.764   1.041  -0.057  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.549   0.625  -1.345  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.191   0.350  -1.418  0.00  0.00           C+0
HETATM   51  N   UNK     0       4.582   0.598  -0.269  0.00  0.00           N+0
HETATM   52  H   UNK     0       6.122  -0.129  -3.872  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.547  -0.761  -4.585  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.902  -0.211  -1.286  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.677  -0.320  -1.593  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.789  -2.455  -0.840  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.262  -2.638  -0.963  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.197  -3.457   0.185  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.321  -1.696   0.213  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.013  -4.630  -1.666  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.004  -3.859  -2.895  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.771  -3.728  -2.978  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.074  -1.635  -4.127  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.695  -0.191  -1.133  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.191   1.592  -2.400  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.249   3.549  -3.331  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.836   2.129  -4.197  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.868   2.930  -2.992  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.991   3.542  -0.952  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.281   2.505  -0.370  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.508   0.881   0.475  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.342   2.501   1.165  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.737   1.980  -0.137  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.694   0.504  -3.176  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.314   0.463   2.598  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.691  -0.185   2.501  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.500  -1.700   0.709  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.910  -2.568  -0.986  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.536  -1.943  -0.902  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.944  -0.005   5.075  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.327   1.217   7.195  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.809   2.052   5.109  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.780   1.291   0.207  0.00  0.00           H+0
CONECT    1    2   52   53                                                  
CONECT    2    1    3   50                                                  
CONECT    3    2    4   54                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6   10    4    7   55                                             
CONECT    7    8    9    6   56                                             
CONECT    8    7   57   58   59                                             
CONECT    9    7   60   61   62                                             
CONECT   10    6   11   63                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18   64                                             
CONECT   14   13   15   16   65                                             
CONECT   15   14   66   67   68                                             
CONECT   16   14   17   69   70                                             
CONECT   17   16   71   72   73                                             
CONECT   18   13   19   74                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   22   25   19                                                  
CONECT   22   23   21                                                       
CONECT   23   32   22   24                                                  
CONECT   24   25   23                                                       
CONECT   25   21   24   26                                                  
CONECT   26   27   31   25                                                  
CONECT   27   26   28   75                                                  
CONECT   28   27   29   76                                                  
CONECT   29   28   30   77                                                  
CONECT   30   29   31   78                                                  
CONECT   31   30   26   79                                                  
CONECT   32   36   33   23                                                  
CONECT   33   32   34   80                                                  
CONECT   34   33   35                                                       
CONECT   35   37   36   34                                                  
CONECT   36   35   32                                                       
CONECT   37   41   38   35                                                  
CONECT   38   37   39   81                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   37   40                                                       
CONECT   42   46   40   43                                                  
CONECT   43   42   44   82                                                  
CONECT   44   43   45                                                       
CONECT   45   46   47   44                                                  
CONECT   46   45   42                                                       
CONECT   47   45   51   48                                                  
CONECT   48   49   47   83                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51    2                                                  
CONECT   51   50   47                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   38                                                            
CONECT   82   43                                                            
CONECT   83   48                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  178    0
END

RDKit          3D

83 89  0  0  0  0  0  0  0  0999 V2000
    5.0725   -0.3646   -3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₂N₈O₇S

Average Mass

708.7500 Da

Monoisotopic Mass

708.21147 Da

IUPAC Name

(20R,23S)-20-[(2S)-butan-2-yl]-26-methylidene-16-phenyl-23-(propan-2-yl)-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1^{2,5}.1^{6,9}.1^{10,13}.1^{14,17}]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

Traditional Name

(20R,23S)-20-[(2S)-butan-2-yl]-23-isopropyl-26-methylidene-16-phenyl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octaazahexacyclo[25.2.1.1^{2,5}.1^{6,9}.1^{10,13}.1^{14,17}]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C(OC(=N2)C2=C([H])OC(=N2)C2=C([H])SC(=N2)C2=C([H])OC(=N2)C2=C([H])OC1=N2)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H32N8O7S/c1-6-17(4)25-29(45)41-24(16(2)3)28(44)36-18(5)31-37-20(12-47-31)32-39-22(14-49-32)35-40-23(15-51-35)33-38-21(13-48-33)34-43-26(30(46)42-25)27(50-34)19-10-8-7-9-11-19/h7-17,24-25H,5-6H2,1-4H3,(H,36,44)(H,41,45)(H,42,46)/t17-,24-,25+/m0/s1

InChI Key

YIJVJFCLUNYXQX-WGXRPPGPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 750 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 750 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thermoactinomyces sp. YM3-251	JEOL database	Kanoh, K., et al, J. Antibiotics 58, 289 (2005)

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	4.51	ALOGPS
logP	4.56	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	204.31 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	221.62 m³·mol⁻¹	ChemAxon
Polarizability	75.3 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9540986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kanoh, K., et al. (2005). Kanoh, K., et al, J. Antibiotics 58, 289 (2005). J. Antibiotics.

Showing NP-Card for mechercharmycin A (NP0028165)

MOL for NP0028165 (mechercharmycin A)

3D MOL for NP0028165 (mechercharmycin A)

3D SDF for NP0028165 (mechercharmycin A)

3D-SDF for NP0028165 (mechercharmycin A)

PDB for NP0028165 (mechercharmycin A)

3D PDB for NP0028165 (mechercharmycin A)

SMILES for NP0028165 (mechercharmycin A)

INCHI for NP0028165 (mechercharmycin A)

Structure for NP0028165 (mechercharmycin A)

3D Structure for NP0028165 (mechercharmycin A)