NP-MRD: Showing NP-Card for Rostratin C (NP0005477)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:42:22 UTC

Updated at

2021-07-15 16:52:07 UTC

NP-MRD ID

NP0005477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rostratin C

Provided By

NPAtlas

Description

Rostratin C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Rostratin C is found in Exserohilum rostratum. Based on a literature review very few articles have been published on rostratin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118193D          

 56 61  0  0  0  0            999 V2000
    5.6630    1.5763   -2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.7343   -1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.6551   -0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7310    1.1494    0.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5065    0.0083    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -0.1978    2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -0.8010    1.6133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0675   -0.1462    2.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9878   -0.9014    1.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217   -2.5133    2.4183 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.3743    0.9404 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.9512   -0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9446   -2.1075   -1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1931   -1.7253   -0.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2864   -1.3256   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -2.1231   -2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -0.0528   -1.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4842    0.9035   -0.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9258    2.1641   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    2.7314    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    0.7658   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3288    0.8296   -1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -0.6046    0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2976   -0.8399    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -0.2092    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.8857    2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.6181   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -1.6622   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.2324    0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.0783    0.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1814    0.0314   -0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2061    1.0305   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    2.4804   -2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    0.7123   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    1.5186   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.0659   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.9124    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.5666    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.7595    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -0.2528    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    0.9159    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -3.1079   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.3557   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -2.6001    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    0.4218   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -0.2923   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    0.6097    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357    3.7421    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    2.1399    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    2.8786    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    1.5023    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    0.7561   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.6665    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -2.0181   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -0.4077   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.3684   -1.6194 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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31  3  1  0  0  0  0
 30  7  1  0  0  0  0
 25  9  1  0  0  0  0
 29  9  1  0  0  0  0
 24 12  1  0  0  0  0
 23 14  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  6  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  7 39  1  1  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  1  0  0  0
 22 52  1  0  0  0  0
 23 53  1  1  0  0  0
 30 54  1  6  0  0  0
 31 55  1  6  0  0  0
 32 56  1  0  0  0  0
M  END

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
    5.6630    1.5763   -2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.7343   -1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.6551   -0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7310    1.1494    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    0.0083    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -0.1978    2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -0.8010    1.6133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0675   -0.1462    2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.9014    1.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217   -2.5133    2.4183 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.3743    0.9404 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.9512   -0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9446   -2.1075   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931   -1.7253   -0.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2864   -1.3256   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -2.1231   -2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -0.0528   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    0.9035   -0.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9258    2.1641   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    2.7314    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    0.7658   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3288    0.8296   -1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -0.6046    0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2976   -0.8399    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -0.2092    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.8857    2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.6181   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -1.6622   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.2324    0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.0783    0.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1814    0.0314   -0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2061    1.0305   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    2.4804   -2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    0.7123   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    1.5186   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.0659   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.9124    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.5666    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.7595    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -0.2528    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    0.9159    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -3.1079   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.3557   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -2.6001    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    0.4218   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -0.2923   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    0.6097    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357    3.7421    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    2.1399    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    2.8786    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    1.5023    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    0.7561   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.6665    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -2.0181   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -0.4077   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.3684   -1.6194 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  1
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  3  1  0
 30  7  1  0
 25  9  1  0
 29  9  1  0
 24 12  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  0
  4 38  1  0
  7 39  1  1
  8 40  1  0
  8 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  1
 17 45  1  0
 17 46  1  0
 18 47  1  1
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  1
 22 52  1  0
 23 53  1  1
 30 54  1  6
 31 55  1  6
 32 56  1  0
M  END


  Mrv1652306242118193D          

 56 61  0  0  0  0            999 V2000
    5.6630    1.5763   -2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.7343   -1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.6551   -0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7310    1.1494    0.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5065    0.0083    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -0.1978    2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -0.8010    1.6133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0675   -0.1462    2.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9878   -0.9014    1.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217   -2.5133    2.4183 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.3743    0.9404 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.9512   -0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9446   -2.1075   -1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1931   -1.7253   -0.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2864   -1.3256   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -2.1231   -2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -0.0528   -1.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4842    0.9035   -0.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9258    2.1641   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    2.7314    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    0.7658   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3288    0.8296   -1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -0.6046    0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2976   -0.8399    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -0.2092    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.8857    2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.6181   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -1.6622   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.2324    0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.0783    0.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1814    0.0314   -0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2061    1.0305   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    2.4804   -2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    0.7123   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    1.5186   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.0659   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.9124    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.5666    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.7595    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -0.2528    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    0.9159    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -3.1079   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.3557   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -2.6001    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    0.4218   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -0.2923   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    0.6097    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357    3.7421    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    2.1399    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    2.8786    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    1.5023    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    0.7561   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.6665    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -2.0181   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -0.4077   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.3684   -1.6194 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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31  3  1  0  0  0  0
 30  7  1  0  0  0  0
 25  9  1  0  0  0  0
 29  9  1  0  0  0  0
 24 12  1  0  0  0  0
 23 14  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  6  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  7 39  1  1  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  1  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  1  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  1  0  0  0
 22 52  1  0  0  0  0
 23 53  1  1  0  0  0
 30 54  1  6  0  0  0
 31 55  1  6  0  0  0
 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2([H])N3C(=O)[C@@]45SS[C@@]3(C(=O)N4[C@]3([H])[C@@]([H])(C(=O)C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]3([H])O[H])C5([H])[H])C([H])([H])[C@]2([H])C(=O)C([H])([H])[C@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O8S2/c1-29-11-3-9(23)7-5-19-18(28)22-14-8(10(24)4-12(30-2)16(14)26)6-20(22,32-31-19)17(27)21(19)13(7)15(11)25/h7-8,11-16,25-26H,3-6H2,1-2H3/t7-,8-,11+,12+,13-,14-,15+,16+,19-,20-/m1/s1

> <INCHI_KEY>
WZZFRBNMRXVFNQ-UDLXUQTMSA-N

> <FORMULA>
C20H24N2O8S2

> <MOLECULAR_WEIGHT>
484.54

> <EXACT_MASS>
484.097408089

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.60134297294121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-5,15-dihydroxy-6,16-dimethoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosane-2,8,12,18-tetrone

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.6499491333333335

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.766046483802697

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.181930781537897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4365570700575114

> <JCHEM_POLAR_SURFACE_AREA>
133.68

> <JCHEM_REFRACTIVITY>
111.98379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-5,15-dihydroxy-6,16-dimethoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosane-2,8,12,18-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
    5.6630    1.5763   -2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.7343   -1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.6551   -0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7310    1.1494    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    0.0083    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -0.1978    2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -0.8010    1.6133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0675   -0.1462    2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.9014    1.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217   -2.5133    2.4183 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.3743    0.9404 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.9512   -0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9446   -2.1075   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931   -1.7253   -0.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2864   -1.3256   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -2.1231   -2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -0.0528   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    0.9035   -0.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9258    2.1641   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    2.7314    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    0.7658   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3288    0.8296   -1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -0.6046    0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2976   -0.8399    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -0.2092    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.8857    2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.6181   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -1.6622   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.2324    0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.0783    0.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1814    0.0314   -0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2061    1.0305   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    2.4804   -2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    0.7123   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    1.5186   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.0659   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.9124    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.5666    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.7595    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -0.2528    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    0.9159    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -3.1079   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.3557   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -2.6001    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    0.4218   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -0.2923   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    0.6097    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357    3.7421    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    2.1399    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    2.8786    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    1.5023    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    0.7561   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.6665    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -2.0181   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -0.4077   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.3684   -1.6194 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  1
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  3  1  0
 30  7  1  0
 25  9  1  0
 29  9  1  0
 24 12  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  0
  4 38  1  0
  7 39  1  1
  8 40  1  0
  8 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  1
 17 45  1  0
 17 46  1  0
 18 47  1  1
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  1
 22 52  1  0
 23 53  1  1
 30 54  1  6
 31 55  1  6
 32 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.663   1.576  -2.348  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.625   1.734  -1.438  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.525   0.655  -0.560  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.731   1.149   0.838  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.506   0.008   1.767  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.352  -0.198   2.622  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.299  -0.801   1.613  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.067  -0.146   2.256  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.988  -0.901   1.636  0.00  0.00           C+0
HETATM   10  S   UNK     0       0.622  -2.513   2.418  0.00  0.00           S+0
HETATM   11  S   UNK     0      -0.713  -3.374   0.940  0.00  0.00           S+0
HETATM   12  C   UNK     0      -0.894  -1.951  -0.204  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.945  -2.107  -1.197  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.193  -1.725  -0.428  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.286  -1.326  -1.346  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.598  -2.123  -2.215  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.018  -0.053  -1.290  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.484   0.904  -0.266  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.926   2.164  -0.561  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.760   2.731   0.374  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.001   0.766  -0.131  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.329   0.830  -1.347  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.716  -0.605   0.451  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.298  -0.840   0.640  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.306  -0.209   1.458  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.476   0.886   2.023  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.458  -1.618  -0.694  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.774  -1.662  -1.923  0.00  0.00           O+0
HETATM   29  N   UNK     0       1.437  -1.232   0.273  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.884  -1.078   0.221  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.181   0.031  -0.752  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.206   1.030  -0.718  0.00  0.00           O+0
HETATM   33  H   UNK     0       5.656   2.480  -2.994  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.498   0.712  -3.032  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.652   1.519  -1.875  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.325  -0.066  -0.829  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.958   1.912   1.085  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.759   1.567   0.922  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.450  -1.760   2.163  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.170  -0.253   3.354  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.995   0.916   2.028  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.037  -3.108  -1.664  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.817  -1.356  -1.996  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.480  -2.600   0.190  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.078   0.422  -2.308  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.084  -0.292  -1.034  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.929   0.610   0.723  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.036   3.742   0.006  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.700   2.140   0.405  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.301   2.879   1.367  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.616   1.502   0.603  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.952   0.756  -2.110  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.281  -0.667   1.402  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.349  -2.018  -0.138  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.148  -0.408  -1.771  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.974   1.368  -1.619  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   31   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   30   39                                             
CONECT    8    7    9   40   41                                             
CONECT    9    8   10   25   29                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27   24                                             
CONECT   13   12   14   42   43                                             
CONECT   14   13   15   23   44                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   45   46                                             
CONECT   18   17   19   21   47                                             
CONECT   19   18   20                                                       
CONECT   20   19   48   49   50                                             
CONECT   21   18   22   23   51                                             
CONECT   22   21   52                                                       
CONECT   23   21   24   14   53                                             
CONECT   24   23   25   12                                                  
CONECT   25   24   26    9                                                  
CONECT   26   25                                                            
CONECT   27   12   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30    9                                                  
CONECT   30   29   31    7   54                                             
CONECT   31   30   32    3   55                                             
CONECT   32   31   56                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

RDKit          3D

56 61  0  0  0  0  0  0  0  0999 V2000
    5.6630    1.5763   -2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.7343   -1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.6551   -0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7310    1.1494    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    0.0083    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -0.1978    2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -0.8010    1.6133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0675   -0.1462    2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.9014    1.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217   -2.5133    2.4183 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -3.3743    0.9404 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.9512   -0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9446   -2.1075   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931   -1.7253   -0.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2864   -1.3256   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -2.1231   -2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -0.0528   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    0.9035   -0.2662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9258    2.1641   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    2.7314    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    0.7658   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3288    0.8296   -1.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -0.6046    0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2976   -0.8399    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -0.2092    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.8857    2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.6181   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -1.6622   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.2324    0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.0783    0.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1814    0.0314   -0.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2061    1.0305   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    2.4804   -2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    0.7123   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    1.5186   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -0.0659   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.9124    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    1.5666    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.7595    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -0.2528    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    0.9159    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -3.1079   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.3557   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -2.6001    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    0.4218   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0838   -0.2923   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    0.6097    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357    3.7421    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    2.1399    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    2.8786    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    1.5023    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    0.7561   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.6665    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -2.0181   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -0.4077   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.3684   -1.6194 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  1
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  3  1  0
 30  7  1  0
 25  9  1  0
 29  9  1  0
 24 12  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  0
  4 38  1  0
  7 39  1  1
  8 40  1  0
  8 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  1
 17 45  1  0
 17 46  1  0
 18 47  1  1
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  1
 22 52  1  0
 23 53  1  1
 30 54  1  6
 31 55  1  6
 32 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂O₈S₂

Average Mass

484.5400 Da

Monoisotopic Mass

484.09741 Da

IUPAC Name

(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-5,15-dihydroxy-6,16-dimethoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosane-2,8,12,18-tetrone

Traditional Name

(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-5,15-dihydroxy-6,16-dimethoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.0^{1,13}.0^{3,11}.0^{4,9}.0^{14,19}]docosane-2,8,12,18-tetrone

CAS Registry Number

Not Available

SMILES

CO[C@H]1CC(=O)[C@H]2C[C@@]34SS[C@]5(C[C@H]6[C@H]([C@@H](O)[C@H](CC6=O)OC)N5C3=O)C(=O)N4[C@H]2[C@H]1O

InChI Identifier

InChI=1S/C20H24N2O8S2/c1-29-11-3-9(23)7-5-19-18(28)22-14-8(10(24)4-12(30-2)16(14)26)6-20(22,32-31-19)17(27)21(19)13(7)15(11)25/h7-8,11-16,25-26H,3-6H2,1-2H3/t7-,8-,11+,12+,13-,14-,15+,16+,19-,20-/m1/s1

InChI Key

WZZFRBNMRXVFNQ-UDLXUQTMSA-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
Exserohilum rostratum	NPAtlas	15332857

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	-0.47	ALOGPS
logP	-0.65	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.98 m³·mol⁻¹	ChemAxon
Polarizability	46.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016292

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00043878

Chemspider ID

9423742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11248709

PDB ID

Not Available

ChEBI ID

66312

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rostratin C (NP0005477)

MOL for NP0005477 (Rostratin C)

3D MOL for NP0005477 (Rostratin C)

3D SDF for NP0005477 (Rostratin C)

3D-SDF for NP0005477 (Rostratin C)

PDB for NP0005477 (Rostratin C)

3D PDB for NP0005477 (Rostratin C)

SMILES for NP0005477 (Rostratin C)

INCHI for NP0005477 (Rostratin C)

Structure for NP0005477 (Rostratin C)

3D Structure for NP0005477 (Rostratin C)