NP-MRD: Showing NP-Card for Asperchalasine G (NP0020783)

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Record Information

Version

2.0

Created at

2021-01-06 06:08:54 UTC

Updated at

2026-02-17 12:01:53 UTC

NP-MRD ID

NP0020783

Natural Product DOI

https://doi.org/10.57994/7403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperchalasine G

Provided By

NPAtlas

Description

Asperchalasine G is found in Aspergillus flavipes. Asperchalasine G was first documented in 2019 (PMID: 31674782).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107533D          

 83 88  0  0  0  0            999 V2000
    4.5121    0.6942    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.9175    2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    1.3772    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    1.5540    1.3074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0169    1.9653    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    2.9685    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    3.2690    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    3.7602    0.3761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5567    4.3641   -0.4182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9884    3.5482   -1.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9733    3.6043   -2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    2.1671   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    2.0038   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0125    0.1741   -0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4301    0.3963   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5146   -0.8187    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -0.7546    2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -2.0193    1.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -1.6125    0.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0744   -3.4146   -0.8638 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1020   -2.5271   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6242    0.6440    0.6700 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9857    0.1084    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8257   -1.3467   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2926   -2.2440    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -3.0640    1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4894    1.1199    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -0.3911    3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3278   -3.1692   -3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -2.0644   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9532   -5.3599   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -4.1099   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -4.8337   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.3728   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1157   -0.3889   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -0.4639    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 43  1  0  0  0  0
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M  END

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    4.5121    0.6942    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.9175    2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9532   -5.3599   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -4.1099   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -4.8337   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.3728   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.5953    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -0.3889   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -0.4639    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    1.0097    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.9812   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.2872   -3.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731   -0.0860   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    1.2724   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    0.2613   -3.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3395   -1.8673    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -3.0416    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.1600    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 15 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 28  2  1  0
 42 30  1  0
 18  4  1  0
 42 33  1  0
 32 14  1  0
 27 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  6
  5 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  6
 11 57  1  0
 14 58  1  6
 15 59  1  1
 21 60  1  0
 22 61  1  1
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  6
 28 72  1  6
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 32 77  1  6
 35 78  1  0
 35 79  1  0
 35 80  1  0
 37 81  1  0
 39 82  1  0
 41 83  1  0
M  END


  Mrv1652307042107533D          

 83 88  0  0  0  0            999 V2000
    4.5121    0.6942    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.9175    2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    1.3772    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    1.5540    1.3074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0169    1.9653    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    2.9685    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    3.2690    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    3.7602    0.3761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5567    4.3641   -0.4182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9884    3.5482   -1.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9733    3.6043   -2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    2.1671   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    2.0038   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.0181   -1.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0125    0.1741   -0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4301    0.3963   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    0.7072   -1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.2471    0.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5146   -0.8187    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -0.7546    2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -2.0193    1.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -1.6125    0.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4173   -2.7265    0.3845 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0744   -3.4146   -0.8638 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1020   -2.5271   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -4.5115   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -0.3182    0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6242    0.6440    0.6700 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9857    0.1084    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.2198   -1.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6420   -1.0672   -2.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.0048   -2.4901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5325   -0.6475   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -0.6181   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7038    0.2523   -2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -1.4069   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257   -1.3467   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -2.2106    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -2.9910    1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.2440    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -3.0640    1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -1.4652   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    1.1199    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -0.3911    3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    1.1474    4.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    1.5982    3.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    2.3085    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654    1.4301    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    4.0462    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    2.3387    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    3.4901    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    3.2346   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    4.6458    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    4.6668    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    5.3393   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    4.1031   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    3.1777   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    1.3223   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    0.4519    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -2.9869    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -1.4738    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -3.5355    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -2.4888    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -4.0083   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -3.1692   -3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -2.0644   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -1.8252   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -5.3599   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -4.1099   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -4.8337   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.3728   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.5953    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -0.3889   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -0.4639    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    1.0097    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.9812   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.2872   -3.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731   -0.0860   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    1.2724   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    0.2613   -3.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3395   -1.8673    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -3.0416    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.1600    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 28  2  1  0  0  0  0
 42 30  1  0  0  0  0
 18  4  1  0  0  0  0
 42 33  1  0  0  0  0
 32 14  1  0  0  0  0
 27 18  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  6  0  0  0
  5 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  6  0  0  0
 11 57  1  0  0  0  0
 14 58  1  6  0  0  0
 15 59  1  1  0  0  0
 21 60  1  0  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  6  0  0  0
 28 72  1  6  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  6  0  0  0
 32 77  1  6  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 37 81  1  0  0  0  0
 39 82  1  0  0  0  0
 41 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(C(O[H])=C1O[H])C([H])([H])[H])[C@]1([H])O[C@@]2([H])[C@@]2([H])C(=O)[C@@]34C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]([H])(C(=C([H])[C@]4([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]([H])(O[H])C(=O)[C@]12[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H41NO8/c1-12(2)9-18-24-15(5)14(4)11-17-10-13(3)7-8-19(35)26(37)22-23(31(40)33(17,24)32(41)34-18)30-21-20(29(22)42-30)16(6)25(36)28(39)27(21)38/h10-12,15,17-19,22-24,29-30,35-36,38-39H,7-9H2,1-6H3,(H,34,41)/b13-10-/t15-,17+,18+,19-,22-,23+,24+,29+,30-,33+/m1/s1

> <INCHI_KEY>
VXSFNCZBMWVMDW-QYGZSTOCSA-N

> <FORMULA>
C33H41NO8

> <MOLECULAR_WEIGHT>
579.69

> <EXACT_MASS>
579.283217284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.27905018773777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7S,8R,9S,12S,13Z,17R,19S,20R)-17,23,24,25-tetrahydroxy-9,10,14,22-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0^{2,19}.0^{4,8}.0^{4,12}.0^{21,26}]heptacosa-10,13,21,23,25-pentaene-3,5,18-trione

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.132159683000001

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.063777959095608

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.851608530734218

> <JCHEM_PKA_STRONGEST_BASIC>
-1.844986587566416

> <JCHEM_POLAR_SURFACE_AREA>
153.39

> <JCHEM_REFRACTIVITY>
157.103

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,7S,8R,9S,12S,13Z,17R,19S,20R)-17,23,24,25-tetrahydroxy-9,10,14,22-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0^{2,19}.0^{4,8}.0^{4,12}.0^{21,26}]heptacosa-10,13,21,23,25-pentaene-3,5,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    4.5121    0.6942    3.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    0.9175    2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    1.3772    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    1.5540    1.3074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0169    1.9653    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    2.9685    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    3.2690    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    3.7602    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    4.3641   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    3.5482   -1.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9733    3.6043   -2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    2.1671   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    2.0038   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.0181   -1.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0125    0.1741   -0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4301    0.3963   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    0.7072   -1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.2471    0.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5146   -0.8187    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -0.7546    2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6251   -1.6125    0.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4173   -2.7265    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -3.4146   -0.8638 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1020   -2.5271   -2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -4.5115   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -0.3182    0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6242    0.6440    0.6700 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9857    0.1084    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -1.2198   -1.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6420   -1.0672   -2.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.0048   -2.4901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5325   -0.6475   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -0.6181   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7038    0.2523   -2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -1.4069   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257   -1.3467   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -2.2106    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -2.9910    1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.2440    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -3.0640    1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -1.4652   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    1.1199    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -0.3911    3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    1.1474    4.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    1.5982    3.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    2.3085    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654    1.4301    2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    4.0462    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    2.3387    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    3.4901    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    3.2346   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    4.6458    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    4.6668    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    5.3393   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    4.1031   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    3.1777   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    1.3223   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    0.4519    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -2.9869    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -1.4738    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -3.5355    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -2.4888    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -4.0083   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -3.1692   -3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -2.0644   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -1.8252   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -5.3599   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -4.1099   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -4.8337   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.3728   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.5953    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157   -0.3889   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -0.4639    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    1.0097    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.9812   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.2872   -3.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731   -0.0860   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    1.2724   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928    0.2613   -3.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3395   -1.8673    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -3.0416    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.1600    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 15 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 28  2  1  0
 42 30  1  0
 18  4  1  0
 42 33  1  0
 32 14  1  0
 27 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  6
  5 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  6
 11 57  1  0
 14 58  1  6
 15 59  1  1
 21 60  1  0
 22 61  1  1
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
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 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  6
 28 72  1  6
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 32 77  1  6
 35 78  1  0
 35 79  1  0
 35 80  1  0
 37 81  1  0
 39 82  1  0
 41 83  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       4.512   0.694   3.125  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.438   0.918   2.124  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.226   1.377   2.439  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.233   1.554   1.307  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.017   1.965   1.931  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.817   2.969   1.537  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.064   3.269   2.280  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.434   3.760   0.376  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.557   4.364  -0.418  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.988   3.548  -1.609  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.973   3.604  -2.558  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.410   2.167  -1.277  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.353   2.004  -0.535  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.684   1.018  -1.851  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.012   0.174  -0.764  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.430   0.396  -0.706  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.024   0.707  -1.745  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.154   0.247   0.586  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.515  -0.819   1.351  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.516  -0.755   2.119  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.225  -2.019   1.120  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.625  -1.613   0.897  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.417  -2.727   0.385  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.074  -3.415  -0.864  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.102  -2.527  -2.073  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.132  -4.511  -1.128  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.522  -0.318   0.228  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.624   0.644   0.670  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.986   0.108   0.428  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.379  -1.220  -1.238  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.642  -1.067  -2.612  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.566   0.005  -2.490  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.533  -0.648  -1.565  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.893  -0.618  -1.379  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.704   0.252  -2.250  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.458  -1.407  -0.378  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.826  -1.347  -0.226  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.680  -2.211   0.422  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.245  -2.991   1.412  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.293  -2.244   0.236  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.531  -3.064   1.057  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.759  -1.465  -0.748  0.00  0.00           C+0
HETATM   43  H   UNK     0       5.489   1.120   2.799  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.704  -0.391   3.288  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.210   1.147   4.080  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.011   1.598   3.463  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.702   2.309   0.657  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.365   1.430   2.814  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.904   4.046   3.062  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.326   2.339   2.869  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.940   3.490   1.689  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.215   3.235  -0.346  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.159   4.646   0.778  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.438   4.667   0.154  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.172   5.339  -0.861  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.847   4.103  -2.079  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.139   3.178  -2.317  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.908   1.322  -2.549  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.531   0.452   0.178  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.838  -2.987   1.111  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.976  -1.474   2.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.379  -3.535   1.203  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.529  -2.489   0.397  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.125  -4.008  -0.812  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.328  -3.169  -3.007  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.137  -2.064  -2.333  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.956  -1.825  -2.075  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.953  -5.360  -0.437  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.126  -4.110  -0.915  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.091  -4.834  -2.175  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.644  -0.373  -0.863  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.516   1.595   0.106  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.116  -0.389  -0.555  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.403  -0.464   1.281  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.673   1.010   0.354  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.667  -1.981  -1.004  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.999   0.287  -3.448  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.773  -0.086  -2.130  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.691   1.272  -1.779  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.393   0.261  -3.302  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.340  -1.867   0.457  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.210  -3.042   1.626  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.546  -3.160   1.008  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   28                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5   18   47                                             
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   49   50   51                                             
CONECT    8    6    9   52   53                                             
CONECT    9    8   10   54   55                                             
CONECT   10    9   11   12   56                                             
CONECT   11   10   57                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   32   58                                             
CONECT   15   14   16   30   59                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19    4   27                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   60                                                  
CONECT   22   21   23   27   61                                             
CONECT   23   22   24   62   63                                             
CONECT   24   23   25   26   64                                             
CONECT   25   24   65   66   67                                             
CONECT   26   24   68   69   70                                             
CONECT   27   22   28   18   71                                             
CONECT   28   27   29    2   72                                             
CONECT   29   28   73   74   75                                             
CONECT   30   15   31   42   76                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   14   77                                             
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   78   79   80                                             
CONECT   36   34   37   38                                                  
CONECT   37   36   81                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38   82                                                       
CONECT   40   38   41   42                                                  
CONECT   41   40   83                                                       
CONECT   42   40   30   33                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   39                                                            
CONECT   83   41                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

RDKit          3D

83 88  0  0  0  0  0  0  0  0999 V2000
    4.5121    0.6942    3.1252 C   0  0  0  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

C₃₃H₄₁NO₈

Average Mass

579.6900 Da

Monoisotopic Mass

579.28322 Da

IUPAC Name

(1S,2S,4S,7S,8R,9S,12S,13Z,17R,19S,20R)-17,23,24,25-tetrahydroxy-9,10,14,22-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0^{2,19}.0^{4,8}.0^{4,12}.0^{21,26}]heptacosa-10,13,21,23,25-pentaene-3,5,18-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2\C=C(C)/CC[C@@H](O)C(=O)[C@@H]1[C@H]2O[C@@H]([C@H]1C3=O)C1=C2C(C)=C(O)C(O)=C1O

InChI Identifier

InChI=1S/C33H41NO8/c1-12(2)9-18-24-15(5)14(4)11-17-10-13(3)7-8-19(35)26(37)22-23(31(40)33(17,24)32(41)34-18)30-21-20(29(22)42-30)16(6)25(36)28(39)27(21)38/h10-12,15,17-19,22-24,29-30,35-36,38-39H,7-9H2,1-6H3,(H,34,41)/b13-10-/t15-,17+,18+,19-,22-,23+,24+,29+,30-,33+/m1/s1

InChI Key

VXSFNCZBMWVMDW-QYGZSTOCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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
Aspergillus flavipes		Not Available
Aspergillus flavipes	NPAtlas	31674782

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	3.23	ALOGPS
logP	4.13	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.39 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	157.1 m³·mol⁻¹	ChemAxon
Polarizability	61.28 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhang X, Yang L, Wang W, Wu Z, Wang J, Sun W, Li XN, Chen C, Zhu H, Zhang Y: Flavipesines A and B and Asperchalasines E-H: Cytochalasans and Merocytochalasans from Aspergillus flavipes. J Nat Prod. 2019 Nov 22;82(11):2994-3001. doi: 10.1021/acs.jnatprod.9b00512. Epub 2019 Nov 1. [PubMed:31674782 ]
DOI: 10.1021/acs.jnatprod.9b00512
PMID: 31674782

Showing NP-Card for Asperchalasine G (NP0020783)

MOL for NP0020783 (Asperchalasine G)

3D MOL for NP0020783 (Asperchalasine G)

3D SDF for NP0020783 (Asperchalasine G)

3D-SDF for NP0020783 (Asperchalasine G)

PDB for NP0020783 (Asperchalasine G)

3D PDB for NP0020783 (Asperchalasine G)

SMILES for NP0020783 (Asperchalasine G)

INCHI for NP0020783 (Asperchalasine G)

Structure for NP0020783 (Asperchalasine G)

3D Structure for NP0020783 (Asperchalasine G)