NP-MRD: Showing NP-Card for Funiculosin (NP0021955)

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Record Information

Version

2.0

Created at

2021-01-06 07:11:45 UTC

Updated at

2021-07-15 17:37:45 UTC

NP-MRD ID

NP0021955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Funiculosin

Provided By

NPAtlas

Description

3-{6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl}-4-hydroxy-1-methyl-5-(2,3,4,5-tetrahydroxycyclopentyl)-1,2-dihydropyridin-2-one belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Funiculosin is found in Penicillium and Talaromyces funiculosus. Funiculosin was first documented in 1978 (PMID: 681235). Based on a literature review very few articles have been published on 3-{6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl}-4-hydroxy-1-methyl-5-(2,3,4,5-tetrahydroxycyclopentyl)-1,2-dihydropyridin-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108023D          

 76 78  0  0  0  0            999 V2000
   -8.7713   -2.1005    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806   -1.8063    1.4377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8031   -1.3660    0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4995   -0.1260   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -1.2098    0.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6335   -0.7631   -1.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8240   -1.6586   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.0152   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.0754   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.0989    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    0.8817   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0111    0.2672   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.2769   -0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2211    0.6758    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.6110   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.1137   -1.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -0.0182   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    0.0520   -1.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8445   -0.7768   -0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8139   -1.7950   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501    0.1439   -0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8673    0.2251   -1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359    1.5080   -0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3265    2.4924   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    1.5203   -1.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4341    1.8611   -2.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924   -0.5293    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -0.4619    1.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -1.0658    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    0.1329    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.1784    2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    2.5557    0.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3500    2.5609    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    1.6570    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    1.5657    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3514   -1.2037    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0914   -2.4652    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410   -2.9327    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978   -2.7236    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107   -0.9742    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -2.1835   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905    0.0202    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9411   -0.1931   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206    0.8086   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -2.1274    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -0.3882    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    0.1248   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -2.7354   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -1.6127   -2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -1.3729   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.8049   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -1.0948    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -2.1298    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -0.8981    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    1.5063   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    1.2727   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.3655   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -0.1290   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -1.3087   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -2.6301   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -0.2389    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -0.4034   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.5782    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    2.0727   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    2.2373   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    1.7937   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.9933    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.9692    3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.4510    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.3643    4.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    3.1106   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    3.2464    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    3.1935    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.6168    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    0.8977    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    1.4299    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 11  1  0  0  0  0
 30 14  1  0  0  0  0
 25 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  6  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  6  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  6  0  0  0
 13 56  1  6  0  0  0
 16 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
 21 61  1  1  0  0  0
 22 62  1  0  0  0  0
 23 63  1  1  0  0  0
 24 64  1  0  0  0  0
 25 65  1  1  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
M  END

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
   -8.7713   -2.1005    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806   -1.8063    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031   -1.3660    0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4995   -0.1260   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -1.2098    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -0.7631   -1.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8240   -1.6586   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.0152   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.0754   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.0989    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    0.8817   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0111    0.2672   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.2769   -0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2211    0.6758    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.6110   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.1137   -1.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -0.0182   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    0.0520   -1.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8445   -0.7768   -0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8139   -1.7950   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501    0.1439   -0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8673    0.2251   -1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359    1.5080   -0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3265    2.4924   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    1.5203   -1.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4341    1.8611   -2.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924   -0.5293    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -0.4619    1.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -1.0658    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    0.1329    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.1784    2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    2.5557    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.5609    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    1.6570    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    1.5657    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3514   -1.2037    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0914   -2.4652    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410   -2.9327    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978   -2.7236    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107   -0.9742    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -2.1835   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905    0.0202    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9411   -0.1931   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206    0.8086   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -2.1274    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -0.3882    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    0.1248   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -2.7354   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -1.6127   -2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -1.3729   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.8049   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1664   -0.8981    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    1.5063   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    1.2727   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.3655   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -0.1290   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -1.3087   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -2.6301   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -0.2389    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -0.4034   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.5782    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    2.0727   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    2.2373   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    1.7937   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.9933    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.9692    3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.4510    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.3643    4.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    3.1106   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    3.2464    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    3.1935    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.6168    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    0.8977    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    1.4299    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 17 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 13 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 11  1  0
 30 14  1  0
 25 18  1  0
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  2 39  1  0
  2 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  6
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  8 51  1  0
 10 52  1  0
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 10 54  1  0
 11 55  1  6
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 18 58  1  6
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 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
M  END


  Mrv1652307042108023D          

 76 78  0  0  0  0            999 V2000
   -8.7713   -2.1005    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806   -1.8063    1.4377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8031   -1.3660    0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4995   -0.1260   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -1.2098    0.2029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6335   -0.7631   -1.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8240   -1.6586   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.0152   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.0754   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.0989    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    0.8817   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0111    0.2672   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.2769   -0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2211    0.6758    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.6110   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.1137   -1.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -0.0182   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    0.0520   -1.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8445   -0.7768   -0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8139   -1.7950   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501    0.1439   -0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8673    0.2251   -1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359    1.5080   -0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3265    2.4924   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    1.5203   -1.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4341    1.8611   -2.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924   -0.5293    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -0.4619    1.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -1.0658    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    0.1329    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.1784    2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    2.5557    0.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3500    2.5609    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    1.6570    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    1.5657    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3514   -1.2037    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0914   -2.4652    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410   -2.9327    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978   -2.7236    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107   -0.9742    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -2.1835   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905    0.0202    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9411   -0.1931   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206    0.8086   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -2.1274    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -0.3882    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    0.1248   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9913   -1.6127   -2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -1.3729   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.8049   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -1.0948    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -2.1298    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -0.8981    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    1.5063   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    1.2727   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.3655   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -0.1290   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -1.3087   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -2.6301   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -0.2389    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -0.4034   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.5782    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    2.0727   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    2.2373   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    1.7937   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.9933    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.9692    3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.4510    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.3643    4.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    3.1106   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    3.2464    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    3.1935    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.6168    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    0.8977    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    1.4299    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  2  0  0  0  0
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 30 31  2  0  0  0  0
 13 32  1  0  0  0  0
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 34 11  1  0  0  0  0
 30 14  1  0  0  0  0
 25 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  6  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  6  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  6  0  0  0
 13 56  1  6  0  0  0
 16 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
 21 61  1  1  0  0  0
 22 62  1  0  0  0  0
 23 63  1  1  0  0  0
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 25 65  1  1  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)N(C([H])=C1[C@]1([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H])[C@@]1([H])O[C@@]([H])(C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C(=C([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO7/c1-7-13(2)10-14(3)11-16(5)26-15(4)8-9-18(35-26)20-21(29)17(12-28(6)27(20)34)19-22(30)24(32)25(33)23(19)31/h8,11-14,18-19,22-26,29-33H,7,9-10H2,1-6H3/b16-11+/t13-,14+,18+,19-,22+,23+,24-,25+,26-/m1/s1

> <INCHI_KEY>
UTZTYDYZCJIRLN-LFIBNONCSA-N

> <FORMULA>
C27H41NO7

> <MOLECULAR_WEIGHT>
491.625

> <EXACT_MASS>
491.288302664

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.55232614029096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S,6R)-6-[(2E,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxycyclopentyl]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.2286780959999997

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.728735340364409

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.833818902243397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.473178747701358

> <JCHEM_POLAR_SURFACE_AREA>
130.69

> <JCHEM_REFRACTIVITY>
135.47330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,6R)-6-[(2E,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
   -8.7713   -2.1005    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806   -1.8063    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031   -1.3660    0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4995   -0.1260   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -1.2098    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -0.7631   -1.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8240   -1.6586   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.0152   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.0754   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.0989    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    0.8817   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0111    0.2672   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.2769   -0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2211    0.6758    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.6110   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.1137   -1.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -0.0182   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    0.0520   -1.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8445   -0.7768   -0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8139   -1.7950   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501    0.1439   -0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8673    0.2251   -1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359    1.5080   -0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3265    2.4924   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    1.5203   -1.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4341    1.8611   -2.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924   -0.5293    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -0.4619    1.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -1.0658    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    0.1329    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.1784    2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    2.5557    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.5609    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    1.6570    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    1.5657    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3514   -1.2037    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0914   -2.4652    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6978   -2.7236    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1107   -0.9742    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -2.1835   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905    0.0202    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9411   -0.1931   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206    0.8086   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -2.1274    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913   -0.3882    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    0.1248   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -2.7354   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -1.6127   -2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -1.3729   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.8049   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -1.0948    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -2.1298    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -0.8981    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    1.5063   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    1.2727   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.3655   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -0.1290   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -1.3087   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -2.6301   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -0.2389    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -0.4034   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.5782    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    2.0727   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    2.2373   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    1.7937   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.9933    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.9692    3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.4510    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.3643    4.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    3.1106   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    3.2464    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    3.1935    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.6168    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    0.8977    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    1.4299    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 17 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 13 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 11  1  0
 30 14  1  0
 25 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  6
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  6
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  6
 13 56  1  6
 16 57  1  0
 18 58  1  6
 19 59  1  6
 20 60  1  0
 21 61  1  1
 22 62  1  0
 23 63  1  1
 24 64  1  0
 25 65  1  1
 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 35 74  1  0
 35 75  1  0
 35 76  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      -8.771  -2.100   1.415  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.281  -1.806   1.438  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.803  -1.366   0.082  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.500  -0.126  -0.329  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.269  -1.210   0.203  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.633  -0.763  -1.067  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.824  -1.659  -2.235  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.397   0.015  -1.002  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.407  -0.075  -0.130  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.499  -1.099   0.952  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.235   0.882  -0.160  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.011   0.267  -0.218  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.002   1.277  -0.502  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.221   0.676   0.114  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.353   0.611  -0.703  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.377   1.114  -1.952  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.522  -0.018  -0.173  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.650   0.052  -1.105  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.845  -0.777  -0.955  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.814  -1.795  -0.025  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.050   0.144  -0.752  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.867   0.225  -1.865  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.436   1.508  -0.421  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.326   2.492  -0.807  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.136   1.520  -1.207  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.434   1.861  -2.513  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.492  -0.529   1.097  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.380  -0.462   1.881  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.409  -1.066   3.222  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.302   0.133   1.362  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.280   0.178   2.127  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.577   2.556   0.112  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.350   2.561   1.247  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.348   1.657   1.108  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.394   1.566   2.131  0.00  0.00           C+0
HETATM   36  H   UNK     0      -9.351  -1.204   1.636  0.00  0.00           H+0
HETATM   37  H   UNK     0      -9.091  -2.465   0.410  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.941  -2.933   2.144  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.698  -2.724   1.742  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.111  -0.974   2.156  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.051  -2.184  -0.659  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.390   0.020   0.342  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.941  -0.193  -1.366  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.921   0.809  -0.269  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.863  -2.127   0.633  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.191  -0.388   0.973  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.410   0.125  -1.354  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.052  -2.735  -1.974  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.991  -1.613  -2.972  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.746  -1.373  -2.821  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.207   0.805  -1.779  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.460  -1.095   1.439  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.528  -2.130   0.526  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.166  -0.898   1.766  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.361   1.506  -1.074  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.084   1.273  -1.577  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.721   1.365  -2.641  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.248  -0.129  -2.158  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.125  -1.309  -1.936  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.552  -2.630  -0.482  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.584  -0.239   0.120  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.543  -0.403  -2.562  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.188   1.578   0.653  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.089   2.073  -1.251  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.388   2.237  -0.826  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.386   1.794  -2.721  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.408  -0.993   1.498  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.757  -1.969   3.178  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.430  -1.451   3.402  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.139  -0.364   4.015  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.030   3.111  -0.749  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.421   3.246   0.351  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.278   3.193   2.111  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.503   2.617   2.558  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.197   0.898   2.964  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.396   1.430   1.638  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   39   40                                             
CONECT    3    2    4    5   41                                             
CONECT    4    3   42   43   44                                             
CONECT    5    3    6   45   46                                             
CONECT    6    5    7    8   47                                             
CONECT    7    6   48   49   50                                             
CONECT    8    6    9   51                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   52   53   54                                             
CONECT   11    9   12   34   55                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   32   56                                             
CONECT   14   13   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   57                                                       
CONECT   17   15   18   27                                                  
CONECT   18   17   19   25   58                                             
CONECT   19   18   20   21   59                                             
CONECT   20   19   60                                                       
CONECT   21   19   22   23   61                                             
CONECT   22   21   62                                                       
CONECT   23   21   24   25   63                                             
CONECT   24   23   64                                                       
CONECT   25   23   26   18   65                                             
CONECT   26   25   66                                                       
CONECT   27   17   28   67                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   68   69   70                                             
CONECT   30   28   31   14                                                  
CONECT   31   30                                                            
CONECT   32   13   33   71   72                                             
CONECT   33   32   34   73                                                  
CONECT   34   33   35   11                                                  
CONECT   35   34   74   75   76                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
   -8.7713   -2.1005    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806   -1.8063    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031   -1.3660    0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4995   -0.1260   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -1.2098    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -0.7631   -1.0667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8240   -1.6586   -2.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.0152   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.0754   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.0989    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    0.8817   -0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0111    0.2672   -0.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.2769   -0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2211    0.6758    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    0.6110   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.1137   -1.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -0.0182   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    0.0520   -1.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8445   -0.7768   -0.9554 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8139   -1.7950   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501    0.1439   -0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8673    0.2251   -1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359    1.5080   -0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3265    2.4924   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    1.5203   -1.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4341    1.8611   -2.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924   -0.5293    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -0.4619    1.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -1.0658    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    0.1329    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.1784    2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    2.5557    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.5609    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    1.6570    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    1.5657    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3514   -1.2037    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1107   -0.9742    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0514   -2.1835   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905    0.0202    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9411   -0.1931   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206    0.8086   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0522   -2.7354   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -1.6127   -2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -1.3729   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    0.8049   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -1.0948    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -2.1298    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -0.8981    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    1.5063   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    1.2727   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.3655   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -0.1290   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -1.3087   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -2.6301   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -0.2389    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -0.4034   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.5782    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    2.0727   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    2.2373   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    1.7937   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.9933    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.9692    3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.4510    3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.3643    4.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    3.1106   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    3.2464    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    3.1935    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.6168    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    0.8977    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    1.4299    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁NO₇

Average Mass

491.6250 Da

Monoisotopic Mass

491.28830 Da

IUPAC Name

3-[(2S,6R)-6-[(2E,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxycyclopentyl]-1,2-dihydropyridin-2-one

Traditional Name

3-[(2S,6R)-6-[(2E,6R)-4,6-dimethyloct-2-en-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)\C=C(/C)C1OC(CC=C1C)C1=C(O)C(=CN(C)C1=O)C1C(O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H41NO7/c1-7-13(2)10-14(3)11-16(5)26-15(4)8-9-18(35-26)20-21(29)17(12-28(6)27(20)34)19-22(30)24(32)25(33)23(19)31/h8,11-14,18-19,22-26,29-33H,7,9-10H2,1-6H3/b16-11+

InChI Key

UTZTYDYZCJIRLN-LFIBNONCSA-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
Penicillium	NPAtlas	681235
Talaromyces funiculosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Dihydropyridine
Pyridinone
Hydroxypyridine
Cyclitol or derivatives
Cyclopentanol
Hydropyridine
Pyran
Pyridine
Vinylogous acid
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Lactam
Oxacycle
Polyol
Azacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
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	2.39	ALOGPS
logP	1.23	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.83	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	130.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.47 m³·mol⁻¹	ChemAxon
Polarizability	55.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015734

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57260901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54710431

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ando K, Matsuura I, Nawata Y, Endo H, Sasaki H, Okytomi T, Saehi T, Tamura G: Funiculosin, a new antibiotic. II. Structure elucidation and antifungal activity. J Antibiot (Tokyo). 1978 Jun;31(6):533-8. doi: 10.7164/antibiotics.31.533. [PubMed:681235 ]

Showing NP-Card for Funiculosin (NP0021955)

MOL for NP0021955 (Funiculosin)

3D MOL for NP0021955 (Funiculosin)

3D SDF for NP0021955 (Funiculosin)

3D-SDF for NP0021955 (Funiculosin)

PDB for NP0021955 (Funiculosin)

3D PDB for NP0021955 (Funiculosin)

SMILES for NP0021955 (Funiculosin)

INCHI for NP0021955 (Funiculosin)

Structure for NP0021955 (Funiculosin)

3D Structure for NP0021955 (Funiculosin)