NP-MRD: Showing NP-Card for Glucopiericidin C (NP0009564)

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Record Information

Version

2.0

Created at

2021-01-05 19:10:21 UTC

Updated at

2021-07-15 17:03:37 UTC

NP-MRD ID

NP0009564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glucopiericidin C

Provided By

NPAtlas

Description

2-{[(2E,4R,5R,8E,11E)-13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Glucopiericidin C is found in Streptomyces sp. Glucopiericidin C was first documented in 2011 (PMID: 21081953). Based on a literature review very few articles have been published on 2-{[(2E,4R,5R,8E,11E)-13-(4-hydroxy-6-methoxy-3-methylpyridin-2-yl)-3,5,7,11-tetramethyltrideca-2,6,8,11-tetraen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

 84 85  0  0  0  0            999 V2000
   -2.1616   -3.9232   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.5330    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -1.6154   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -2.0571   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.2794   -0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5850   -0.0023   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    0.2551    1.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0860   -0.7354    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952   -0.5067    0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8341   -1.7951    0.1625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4164   -2.3107    1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9770    0.5777    0.9760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7003    1.1430   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    1.6389    1.6562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7031    2.8775    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    1.6376    1.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7060    2.2563   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    0.8561   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0305    0.9697   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.8104   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    1.7087   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    2.7802    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    1.5963   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    2.4043    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    2.3041    0.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0307    1.1756   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    1.0109   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    0.2732    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.9063   -0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8440   -0.9366   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    0.0468    0.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    0.0288    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5136    1.0838    1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181    1.0521    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -1.0210    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -2.0627   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558   -3.0320   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5446   -1.9958   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -3.0869   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -3.9260   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -4.4614    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -4.5015   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -2.2515    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -3.1805   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -1.8274   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.6585   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -0.1976    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    0.1852    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910   -0.1522   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0494   -2.5379   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5419   -1.7061   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9855   -1.8852    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524    0.1299    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    0.7158   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    1.4883    2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673    3.3670    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    2.2807    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.9917   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.7898   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    0.4333   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    2.0499   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.6117   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    0.0163   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    3.4520   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    2.3527    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    3.4458    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    0.7486   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    3.2567    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    3.2452   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    2.3738    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    1.8190   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    1.2118   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0419   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.4208    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -1.8187    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -0.9988   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.8845    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    2.1102    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4290    0.7920    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2129    0.4185    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -1.0659    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -3.6353   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -2.7070   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -3.8089   -0.5824 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  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
 26 28  2  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  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16  7  1  0  0  0  0
 38 30  2  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  7 48  1  1  0  0  0
  9 49  1  6  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
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 13 54  1  0  0  0  0
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M  END

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
   -2.1616   -3.9232   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.5330    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -1.6154   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -2.0571   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.2794   -0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5850   -0.0023   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    0.2551    1.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0860   -0.7354    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952   -0.5067    0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8341   -1.7951    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -2.3107    1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9770    0.5777    0.9760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7003    1.1430   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    1.6389    1.6562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7031    2.8775    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7614    0.2732    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5028    0.0468    0.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    0.0288    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5136    1.0838    1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181    1.0521    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5538    0.0163   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    3.4520   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    2.3527    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    3.4458    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    0.7486   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    3.2567    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    3.2452   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    2.3738    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    1.8190   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    1.2118   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0419   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.4208    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -1.8187    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -0.9988   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.8845    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    2.1102    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4290    0.7920    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2129    0.4185    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -1.0659    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -3.6353   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -2.7070   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -3.8089   -0.5824 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 16  7  1  0
 38 30  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  7 48  1  1
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  1
 13 54  1  0
 14 55  1  1
 15 56  1  0
 16 57  1  1
 17 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
M  END


  Mrv1652307012120333D          

 84 85  0  0  0  0            999 V2000
   -2.1616   -3.9232   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.5330    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -1.6154   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -2.0571   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.2794   -0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5850   -0.0023   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    0.2551    1.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0860   -0.7354    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952   -0.5067    0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8341   -1.7951    0.1625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4164   -2.3107    1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9770    0.5777    0.9760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7003    1.1430   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    1.6389    1.6562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7031    2.8775    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    1.6376    1.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7060    2.2563   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    0.8561   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0305    0.9697   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.8104   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    1.7087   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    2.7802    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    1.5963   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    2.4043    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    2.3041    0.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0307    1.1756   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    1.0109   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    0.2732    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.9063   -0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8440   -0.9366   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    0.0468    0.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    0.0288    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5136    1.0838    1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181    1.0521    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -1.0210    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -2.0627   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558   -3.0320   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5446   -1.9958   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -3.0869   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -3.9260   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -4.4614    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -4.5015   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -2.2515    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -3.1805   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -1.8274   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.6585   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -0.1976    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    0.1852    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910   -0.1522   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0494   -2.5379   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5419   -1.7061   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9855   -1.8852    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524    0.1299    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    0.7158   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    1.4883    2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673    3.3670    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    2.2807    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.9917   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.7898   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    0.4333   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    2.0499   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.6117   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    0.0163   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    3.4520   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    2.3527    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    3.4458    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    0.7486   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    3.2567    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    3.2452   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    2.3738    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    1.8190   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    1.2118   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0419   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.4208    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -1.8187    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -0.9988   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.8845    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    2.1102    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4290    0.7920    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2129    0.4185    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -1.0659    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -3.6353   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -2.7070   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -3.8089   -0.5824 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  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
 26 28  2  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  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16  7  1  0  0  0  0
 38 30  2  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  7 48  1  1  0  0  0
  9 49  1  6  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  1  0  0  0
 13 54  1  0  0  0  0
 14 55  1  1  0  0  0
 15 56  1  0  0  0  0
 16 57  1  1  0  0  0
 17 58  1  0  0  0  0
 18 59  1  1  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 31 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]([H])(C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])C([H])([H])C(=C(/[H])C([H])([H])C2=C(C(=O)C([H])=C(OC([H])([H])[H])N2[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H45NO8/c1-8-19(4)29(39-30-28(36)27(35)26(34)24(16-32)38-30)20(5)14-18(3)11-9-10-17(2)12-13-22-21(6)23(33)15-25(31-22)37-7/h8-9,11-12,14-15,20,24,26-30,32,34-36H,10,13,16H2,1-7H3,(H,31,33)/b11-9+,17-12+,18-14+,19-8+/t20-,24+,26+,27+,28+,29+,30+/m1/s1

> <INCHI_KEY>
YOABQWAFUPWWEW-QXDZEOROSA-N

> <FORMULA>
C30H45NO8

> <MOLECULAR_WEIGHT>
547.689

> <EXACT_MASS>
547.314517413

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.5060425294399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methoxy-3-methyl-2-[(2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-2,5,7,11-tetraen-1-yl]-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.1786848186666674

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.358584125949857

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71881590290588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083687000285

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
164.67010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-3-methyl-2-[(2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-2,5,7,11-tetraen-1-yl]-1H-pyridin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 85  0  0  0  0  0  0  0  0999 V2000
   -2.1616   -3.9232   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.5330    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -1.6154   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -2.0571   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.2794   -0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5850   -0.0023   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    0.2551    1.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0860   -0.7354    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952   -0.5067    0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8341   -1.7951    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -2.3107    1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9770    0.5777    0.9760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7003    1.1430   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5328    0.8561   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0305    0.9697   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.8104   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    1.7087   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    2.7802    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0005    2.4043    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    2.3041    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    1.1756   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    1.0109   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    0.2732    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.9063   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440   -0.9366   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    0.0468    0.4615 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8368    0.0288    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5136    1.0838    1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181    1.0521    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -1.0210    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -2.0627   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558   -3.0320   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5446   -1.9958   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -3.0869   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -3.9260   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -4.4614    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -4.5015   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -2.2515    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -3.1805   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -1.8274   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.6585   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -0.1976    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    0.1852    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910   -0.1522   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0494   -2.5379   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5419   -1.7061   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9855   -1.8852    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524    0.1299    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    0.7158   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    1.4883    2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673    3.3670    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    2.2807    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.9917   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.7898   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    0.4333   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    2.0499   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.6117   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    0.0163   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    3.4520   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    2.3527    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    3.4458    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    0.7486   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    3.2567    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    3.2452   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    2.3738    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    1.8190   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    1.2118   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0419   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.4208    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -1.8187    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -0.9988   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.8845    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    2.1102    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4290    0.7920    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2129    0.4185    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -1.0659    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -3.6353   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -2.7070   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -3.8089   -0.5824 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 16  7  1  0
 38 30  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  7 48  1  1
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  1
 13 54  1  0
 14 55  1  1
 15 56  1  0
 16 57  1  1
 17 58  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
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 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
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 27 71  1  0
 27 72  1  0
 27 73  1  0
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 31 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.162  -3.923  -0.371  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.385  -2.533   0.120  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.011  -1.615  -0.644  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.457  -2.057  -1.976  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.193  -0.279  -0.104  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.585  -0.002  -0.136  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.109   0.255   1.105  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.086  -0.735   1.348  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.095  -0.507   0.416  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.834  -1.795   0.163  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.416  -2.311   1.304  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.977   0.578   0.976  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.700   1.143  -0.063  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.137   1.639   1.656  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.703   2.878   1.364  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.719   1.638   1.126  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.706   2.256  -0.111  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.533   0.856  -0.793  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.030   0.970  -2.213  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.063   0.810  -0.759  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.299   1.709  -0.122  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.023   2.780   0.567  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.153   1.596  -0.132  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.001   2.404   0.446  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.469   2.304   0.444  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.031   1.176  -0.304  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.830   1.011  -1.772  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.761   0.273   0.345  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.384  -0.906  -0.280  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.844  -0.937  -0.151  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.503   0.047   0.462  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.837   0.029   0.583  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.514   1.084   1.237  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.918   1.052   1.357  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.542  -1.021   0.068  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.915  -2.063  -0.573  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.556  -3.032  -1.050  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.545  -1.996  -0.671  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.789  -3.087  -1.353  0.00  0.00           C+0
HETATM   40  H   UNK     0      -1.671  -3.926  -1.370  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.515  -4.461   0.350  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.090  -4.502  -0.473  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.047  -2.252   1.090  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.443  -3.180  -2.042  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.563  -1.827  -2.040  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.910  -1.659  -2.827  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.931  -0.198   0.981  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.297   0.185   1.878  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.691  -0.152  -0.554  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.049  -2.538  -0.159  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.542  -1.706  -0.684  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.986  -1.885   2.096  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.652   0.130   1.747  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.474   0.716  -0.923  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.111   1.488   2.740  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.167   3.367   0.678  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.130   2.281   1.833  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.045   2.992  -0.161  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.924   1.790  -0.277  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.977   0.433  -2.397  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.289   2.050  -2.458  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.273   0.612  -2.942  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.554   0.016  -1.270  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.572   3.452  -0.144  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.756   2.353   1.287  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.383   3.446   1.165  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.614   0.749  -0.671  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.574   3.257   0.997  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.845   3.245  -0.052  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.871   2.374   1.483  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.158   1.819  -2.124  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.798   1.212  -2.324  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.404   0.042  -2.062  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.906   0.421   1.408  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.983  -1.819   0.232  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.074  -0.999  -1.340  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.000   0.885   0.878  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.255   2.110   1.566  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.429   0.792   0.399  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.213   0.419   2.203  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.628  -1.066   0.151  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.495  -3.635  -2.018  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.975  -2.707  -1.990  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.455  -3.809  -0.582  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   44   45   46                                             
CONECT    5    3    6   18   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   16   48                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   12   49                                             
CONECT   10    9   11   50   51                                             
CONECT   11   10   52                                                       
CONECT   12    9   13   14   53                                             
CONECT   13   12   54                                                       
CONECT   14   12   15   16   55                                             
CONECT   15   14   56                                                       
CONECT   16   14   17    7   57                                             
CONECT   17   16   58                                                       
CONECT   18    5   19   20   59                                             
CONECT   19   18   60   61   62                                             
CONECT   20   18   21   63                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   64   65   66                                             
CONECT   23   21   24   67                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   26   69   70                                             
CONECT   26   25   27   28                                                  
CONECT   27   26   71   72   73                                             
CONECT   28   26   29   74                                                  
CONECT   29   28   30   75   76                                             
CONECT   30   29   31   38                                                  
CONECT   31   30   32   77                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   78   79   80                                             
CONECT   35   32   36   81                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   30                                                  
CONECT   39   38   82   83   84                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  170    0
END

RDKit          3D

84 85  0  0  0  0  0  0  0  0999 V2000
   -2.1616   -3.9232   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.5330    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -1.6154   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -2.0571   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.2794   -0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5850   -0.0023   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    0.2551    1.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0860   -0.7354    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952   -0.5067    0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8341   -1.7951    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -2.3107    1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9770    0.5777    0.9760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7003    1.1430   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1373    1.6389    1.6562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7031    2.8775    1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    1.6376    1.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7060    2.2563   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    0.8561   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0305    0.9697   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.8104   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    1.7087   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    2.7802    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    1.5963   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    2.4043    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    2.3041    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9241    1.7898   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    0.4333   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    2.0499   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    0.6117   -2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7555    2.3527    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    3.4458    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    0.7486   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    3.2567    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    3.2452   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    2.3738    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    1.8190   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    1.2118   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0419   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0743   -0.9988   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6278   -1.0659    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9752   -2.7070   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -3.8089   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 39 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₅NO₈

Average Mass

547.6890 Da

Monoisotopic Mass

547.31452 Da

IUPAC Name

6-methoxy-3-methyl-2-[(2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-2,5,7,11-tetraen-1-yl]-1,4-dihydropyridin-4-one

Traditional Name

6-methoxy-3-methyl-2-[(2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}trideca-2,5,7,11-tetraen-1-yl]-1H-pyridin-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C(C)=C(C\C=C(/C)C\C=C\C(\C)=C\[C@@H](C)[C@@H](OC2OC(CO)C(O)C(O)C2O)C(\C)=C\C)N1

InChI Identifier

InChI=1S/C30H45NO8/c1-8-19(4)29(39-30-28(36)27(35)26(34)24(16-32)38-30)20(5)14-18(3)11-9-10-17(2)12-13-22-21(6)23(33)15-25(31-22)37-7/h8-9,11-12,14-15,20,24,26-30,32,34-36H,10,13,16H2,1-7H3,(H,31,33)/b11-9+,17-12+,18-14+,19-8+/t20-,24?,26?,27?,28?,29+,30?/m1/s1

InChI Key

YOABQWAFUPWWEW-QXDZEOROSA-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 sp.	NPAtlas	21081953

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
Farsesane sesquiterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methylpyridine
Alkyl aryl ether
Hydroxypyridine
Fatty acyl
Monosaccharide
Oxane
Pyridine
Heteroaromatic compound
Secondary alcohol
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.27	ALOGPS
logP	3.18	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	137.71 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	164.67 m³·mol⁻¹	ChemAxon
Polarizability	61.51 Å³	ChemAxon
Number of Rings	2	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

NPA006878

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27025652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585038

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shaaban KA, Helmke E, Kelter G, Fiebig HH, Laatsch H: Glucopiericidin C: a cytotoxic piericidin glucoside antibiotic produced by a marine Streptomyces isolate. J Antibiot (Tokyo). 2011 Feb;64(2):205-9. doi: 10.1038/ja.2010.125. Epub 2010 Nov 17. [PubMed:21081953 ]

Showing NP-Card for Glucopiericidin C (NP0009564)

MOL for NP0009564 (Glucopiericidin C)

3D MOL for NP0009564 (Glucopiericidin C)

3D SDF for NP0009564 (Glucopiericidin C)

3D-SDF for NP0009564 (Glucopiericidin C)

PDB for NP0009564 (Glucopiericidin C)

3D PDB for NP0009564 (Glucopiericidin C)

SMILES for NP0009564 (Glucopiericidin C)

INCHI for NP0009564 (Glucopiericidin C)

Structure for NP0009564 (Glucopiericidin C)

3D Structure for NP0009564 (Glucopiericidin C)