NP-MRD: Showing NP-Card for Grincamycin H (NP0016239)

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Record Information

Version

2.0

Created at

2021-01-06 01:16:18 UTC

Updated at

2021-07-15 17:22:09 UTC

NP-MRD ID

NP0016239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Grincamycin H

Provided By

NPAtlas

Description

Grincamycin H is found in Streptomyces and Streptomyces lusitanus. Based on a literature review very few articles have been published on 1,6,10-trihydroxy-2-[(1R,3R,4R,5S)-3-hydroxy-5-methyl-4-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}cyclohexyl]-8-methyl-5,12-dihydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107143D          

 89 95  0  0  0  0            999 V2000
   13.2905   -0.5541    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537   -0.9626    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781   -2.2875    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1711   -2.7151    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -4.0508    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1779   -1.7610   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396   -2.0999   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575   -1.1460   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106    0.2022   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    0.5655   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476    1.8545   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200   -0.4315   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8491   -0.0308    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    1.1991   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    2.4193   -0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    0.8285   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    1.7893   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.3824   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.0739   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -0.4068   -0.9723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2711    0.6179   -1.5156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3017    1.2581   -0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9076    2.6146   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.3970    0.3268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3225    0.3844    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    0.8909    1.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7316    2.1270    0.8429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2055    2.1162    0.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7774    0.7424    0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1361    0.8442    1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9223    0.0842    0.2534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7108   -0.9615    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5126   -1.6847    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4991   -1.3390   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7534   -2.1522   -2.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1590    0.0756   -1.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0960    0.1414   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7676    0.8180   -0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    0.1063    2.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4101    0.9236    3.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -0.1260    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.9945    0.2893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9033   -1.7582    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.8767    0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0823   -0.8688   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -2.2038   -0.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.4997   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -1.5041   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -2.7017   -0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360   -0.7417    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3480    0.5037    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688   -1.1453   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -3.0373    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922   -4.8058    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   -3.1375   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    2.6656   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1371    1.0204    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    2.8260   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    2.2189   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.2746   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.4588   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    0.1322   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.5541   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    2.5295    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543    3.0550    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    3.3475   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    0.8210    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    1.1913    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    2.4955   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.9349    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819    2.7251    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    2.6215   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488    0.0654   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2207   -0.4514   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6804   -1.1740    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1441   -2.4846    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1234    0.4907   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3636    0.9437   -3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1476    0.4695   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9775   -0.8296   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123   -0.8902    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695    0.2624    4.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612    1.4917    3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575    1.5908    3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -1.4564   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -2.6406    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -1.8280    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -0.1042    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -2.6538   -0.8953 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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 13  2  1  0  0  0  0
 47 16  1  0  0  0  0
 12  6  1  0  0  0  0
 44 20  1  0  0  0  0
 48  8  1  0  0  0  0
 41 26  1  0  0  0  0
 38 31  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  0  0  0  0
  5 54  1  0  0  0  0
  7 55  1  0  0  0  0
 11 56  1  0  0  0  0
 13 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 20 60  1  6  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  6  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  1  0  0  0
 26 68  1  1  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  6  0  0  0
 31 74  1  6  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 36 77  1  6  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 39 81  1  1  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 42 85  1  6  0  0  0
 43 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 46 89  1  0  0  0  0
M  END

     RDKit          3D

 89 95  0  0  0  0  0  0  0  0999 V2000
   13.2905   -0.5541    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537   -0.9626    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781   -2.2875    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1711   -2.7151    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -4.0508    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1779   -1.7610   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396   -2.0999   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575   -1.1460   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106    0.2022   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    0.5655   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476    1.8545   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200   -0.4315   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8491   -0.0308    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    1.1991   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    2.4193   -0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    0.8285   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    1.7893   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.3824   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.0739   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -0.4068   -0.9723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2711    0.6179   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    1.2581   -0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9076    2.6146   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.3970    0.3268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3225    0.3844    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    0.8909    1.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7316    2.1270    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2055    2.1162    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7774    0.7424    0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1361    0.8442    1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9223    0.0842    0.2534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7108   -0.9615    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5126   -1.6847    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4991   -1.3390   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7534   -2.1522   -2.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1590    0.0756   -1.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0960    0.1414   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7676    0.8180   -0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    0.1063    2.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4101    0.9236    3.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -0.1260    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.9945    0.2893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9033   -1.7582    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.8767    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -0.8688   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -2.2038   -0.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.4997   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -1.5041   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -2.7017   -0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360   -0.7417    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3480    0.5037    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688   -1.1453   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -3.0373    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922   -4.8058    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   -3.1375   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    2.6656   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1371    1.0204    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7135    2.2189   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107143D          

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M  END
> <DATABASE_ID>
NP0016239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C3C(=O)C4=C(O[H])C(=C([H])C([H])=C4C(=O)C3=C(O[H])C2=C([H])C(=C1[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)C([H])=C3[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O11/c1-16-11-24-23(27(40)12-16)15-25-33(36(24)44)35(43)22-6-5-21(34(42)32(22)37(25)45)20-13-17(2)38(28(41)14-20)49-31-10-8-29(19(4)47-31)48-30-9-7-26(39)18(3)46-30/h5-7,9,11-12,15,17-20,28-31,38,40-42,44H,8,10,13-14H2,1-4H3/t17-,18-,19-,20+,28+,29-,30-,31-,38+/m0/s1

> <INCHI_KEY>
LMLAVEQYPZJBBH-RUZYKBLISA-N

> <FORMULA>
C38H40O11

> <MOLECULAR_WEIGHT>
672.727

> <EXACT_MASS>
672.257062108

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
73.33968783378737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,10-trihydroxy-2-[(1R,3R,4R,5S)-3-hydroxy-5-methyl-4-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}cyclohexyl]-8-methyl-5,12-dihydrotetracene-5,12-dione

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
7.393749392666665

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.622985502838848

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.690924845269861

> <JCHEM_PKA_STRONGEST_BASIC>
-3.163544534149188

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
179.3408

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,10-trihydroxy-2-[(1R,3R,4R,5S)-3-hydroxy-5-methyl-4-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}cyclohexyl]-8-methyltetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 95  0  0  0  0  0  0  0  0999 V2000
   13.2905   -0.5541    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537   -0.9626    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781   -2.2875    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1711   -2.7151    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -4.0508    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1779   -1.7610   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396   -2.0999   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575   -1.1460   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106    0.2022   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    0.5655   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476    1.8545   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200   -0.4315   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8491   -0.0308    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    1.1991   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    2.4193   -0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    0.8285   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    1.7893   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.3824   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.0739   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -0.4068   -0.9723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2711    0.6179   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    1.2581   -0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9076    2.6146   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.3970    0.3268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3225    0.3844    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    0.8909    1.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7316    2.1270    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2055    2.1162    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7774    0.7424    0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1361    0.8442    1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9223    0.0842    0.2534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7108   -0.9615    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5126   -1.6847    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4991   -1.3390   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7534   -2.1522   -2.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1590    0.0756   -1.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0960    0.1414   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7676    0.8180   -0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    0.1063    2.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4101    0.9236    3.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -0.1260    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.9945    0.2893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9033   -1.7582    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.8767    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -0.8688   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -2.2038   -0.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.4997   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -1.5041   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -2.7017   -0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360   -0.7417    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3480    0.5037    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688   -1.1453   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -3.0373    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922   -4.8058    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   -3.1375   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    2.6656   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1371    1.0204    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425    2.8260   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    2.2189   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -1.2746   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.4588   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    0.1322   -2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    1.5541   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    2.5295    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543    3.0550    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    3.3475   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    0.8210    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    1.1913    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    2.4955   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.9349    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819    2.7251    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    2.6215   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488    0.0654   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2207   -0.4514   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6804   -1.1740    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1441   -2.4846    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1234    0.4907   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3636    0.9437   -3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1476    0.4695   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9775   -0.8296   -3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123   -0.8902    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695    0.2624    4.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612    1.4917    3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575    1.5908    3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -1.4564   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -2.6406    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -1.8280    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -0.1042    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -2.6538   -0.8953 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 29 39  1  0
 39 40  1  0
 39 41  1  0
 24 42  1  0
 42 43  1  0
 42 44  1  0
 19 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 13  2  1  0
 47 16  1  0
 12  6  1  0
 44 20  1  0
 48  8  1  0
 41 26  1  0
 38 31  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  5 54  1  0
  7 55  1  0
 11 56  1  0
 13 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  6
 21 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  1
 26 68  1  1
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 31 74  1  6
 32 75  1  0
 33 76  1  0
 36 77  1  6
 37 78  1  0
 37 79  1  0
 37 80  1  0
 39 81  1  1
 40 82  1  0
 40 83  1  0
 40 84  1  0
 42 85  1  6
 43 86  1  0
 44 87  1  0
 44 88  1  0
 46 89  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      13.290  -0.554   0.400  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.854  -0.963   0.237  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.478  -2.288   0.213  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.171  -2.715   0.066  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.822  -4.051   0.044  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.178  -1.761  -0.065  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.840  -2.100  -0.215  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.857  -1.146  -0.342  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.211   0.202  -0.322  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.530   0.566  -0.174  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.948   1.855  -0.145  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.520  -0.432  -0.045  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.849  -0.031   0.105  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.148   1.199  -0.458  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.378   2.419  -0.449  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.728   0.829  -0.614  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.751   1.789  -0.735  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.419   1.382  -0.874  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.038   0.074  -0.896  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.640  -0.407  -0.972  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.271   0.618  -1.516  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.302   1.258  -0.681  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.908   2.615  -0.097  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.972   0.397   0.327  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.322   0.384   0.171  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.046   0.891   1.267  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.732   2.127   0.843  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.205   2.116   0.696  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.777   0.742   0.795  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.136   0.844   1.071  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.922   0.084   0.253  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.711  -0.962   0.919  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.513  -1.685   0.137  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.499  -1.339  -1.279  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.753  -2.152  -2.170  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.159   0.076  -1.669  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.096   0.141  -2.712  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.768   0.818  -0.568  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.109   0.106   2.024  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.410   0.924   3.237  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.784  -0.126   1.798  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.374  -0.995   0.289  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.903  -1.758   1.298  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.153  -0.877   0.383  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.082  -0.869  -0.770  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.803  -2.204  -0.787  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.399  -0.500  -0.631  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.455  -1.504  -0.497  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.126  -2.702  -0.517  0.00  0.00           O+0
HETATM   50  H   UNK     0      13.636  -0.742   1.439  0.00  0.00           H+0
HETATM   51  H   UNK     0      13.348   0.504   0.096  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.869  -1.145  -0.343  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.264  -3.037   0.317  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.492  -4.806   0.133  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.588  -3.138  -0.229  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.447   2.666  -0.216  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.137   1.020   0.122  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.043   2.826  -0.718  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.714   2.219  -0.959  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.679  -1.275  -1.691  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.337   1.459  -1.980  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.805   0.132  -2.431  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.140   1.554  -1.414  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.065   2.530   0.614  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.754   3.055   0.476  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.722   3.348  -0.918  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.753   0.821   1.351  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.223   1.191   1.997  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.212   2.495  -0.084  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.489   2.935   1.608  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.682   2.725   1.496  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.457   2.622  -0.266  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.549   0.065  -0.042  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.221  -0.451  -0.455  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.680  -1.174   1.979  0.00  0.00           H+0
HETATM   76  H   UNK     0     -11.144  -2.485   0.505  0.00  0.00           H+0
HETATM   77  H   UNK     0     -11.123   0.491  -2.074  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.364   0.944  -3.431  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.148   0.470  -2.250  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.977  -0.830  -3.262  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.612  -0.890   2.159  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.569   0.262   4.141  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.361   1.492   3.140  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.558   1.591   3.531  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.597  -1.456  -0.692  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.250  -2.641   1.018  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.518  -1.828   0.729  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.446  -0.104   1.121  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.940  -2.654  -0.895  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   13                                                  
CONECT    3    2    4   53                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   54                                                       
CONECT    6    4    7   12                                                  
CONECT    7    6    8   55                                                  
CONECT    8    7    9   48                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   56                                                       
CONECT   12   10   13    6                                                  
CONECT   13   12    2   57                                                  
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   47                                                  
CONECT   17   16   18   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   20   45                                                  
CONECT   20   19   21   44   60                                             
CONECT   21   20   22   61   62                                             
CONECT   22   21   23   24   63                                             
CONECT   23   22   64   65   66                                             
CONECT   24   22   25   42   67                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   41   68                                             
CONECT   27   26   28   69   70                                             
CONECT   28   27   29   71   72                                             
CONECT   29   28   30   39   73                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   38   74                                             
CONECT   32   31   33   75                                                  
CONECT   33   32   34   76                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   77                                             
CONECT   37   36   78   79   80                                             
CONECT   38   36   31                                                       
CONECT   39   29   40   41   81                                             
CONECT   40   39   82   83   84                                             
CONECT   41   39   26                                                       
CONECT   42   24   43   44   85                                             
CONECT   43   42   86                                                       
CONECT   44   42   20   87   88                                             
CONECT   45   19   46   47                                                  
CONECT   46   45   89                                                       
CONECT   47   45   48   16                                                  
CONECT   48   47   49    8                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   46                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  190    0
END

RDKit          3D

89 95  0  0  0  0  0  0  0  0999 V2000
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  1 50  1  0
  1 51  1  0
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 46 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀O₁₁

Average Mass

672.7270 Da

Monoisotopic Mass

672.25706 Da

IUPAC Name

1,6,10-trihydroxy-2-[(1R,3R,4R,5S)-3-hydroxy-5-methyl-4-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}cyclohexyl]-8-methyl-5,12-dihydrotetracene-5,12-dione

Traditional Name

1,6,10-trihydroxy-2-[(1R,3R,4R,5S)-3-hydroxy-5-methyl-4-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}cyclohexyl]-8-methyltetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@H](C[C@@H](O)[C@@H]1O[C@H]1CC[C@H](O[C@@H]2O[C@@H](C)C(=O)C=C2)[C@H](C)O1)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=C3C(O)=CC(C)=CC3=C1O)C2=O

InChI Identifier

InChI=1S/C38H40O11/c1-16-11-24-23(27(40)12-16)15-25-33(36(24)44)35(43)22-6-5-21(34(42)32(22)37(25)45)20-13-17(2)38(28(41)14-20)49-31-10-8-29(19(4)47-31)48-30-9-7-26(39)18(3)46-30/h5-7,9,11-12,15,17-20,28-31,38,40-42,44H,8,10,13-14H2,1-4H3/t17-,18-,19-,20+,28+,29-,30-,31-,38+/m0/s1

InChI Key

LMLAVEQYPZJBBH-RUZYKBLISA-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
Streptomyces	NPAtlas	28223690
Streptomyces lusitanus	LOTUS Database	35616633

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	4.07	ALOGPS
logP	7.39	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	179.34 m³·mol⁻¹	ChemAxon
Polarizability	73.34 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

NPAtlas ID

NPA021659

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589442

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Grincamycin H (NP0016239)

MOL for NP0016239 (Grincamycin H)

3D MOL for NP0016239 (Grincamycin H)

3D SDF for NP0016239 (Grincamycin H)

3D-SDF for NP0016239 (Grincamycin H)

PDB for NP0016239 (Grincamycin H)

3D PDB for NP0016239 (Grincamycin H)

SMILES for NP0016239 (Grincamycin H)

INCHI for NP0016239 (Grincamycin H)

Structure for NP0016239 (Grincamycin H)

3D Structure for NP0016239 (Grincamycin H)