NP-MRD: Showing NP-Card for (2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate (NP0272812)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 19:36:21 UTC

Updated at

2022-09-08 19:36:21 UTC

NP-MRD ID

NP0272812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate

Description

137441-82-8, Also known as ryanodyl-3-PDC, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate is found in Ryania speciosa. Based on a literature review very few articles have been published on 137441-82-8.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082221362D          

 36 41  0  0  1  0            999 V2000
   -1.2349   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -1.2732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8620   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -0.5297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7435   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    1.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.4483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4197    0.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    0.3059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2896    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    0.3656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0233    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -0.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -1.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4443   -2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -1.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0438   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5685    0.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -1.0338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2226   -1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.3744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3262   -0.0840    0.0000 C   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
  4  2  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 24 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  4 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END

     RDKit          2D

 71 76  0  0  0  0  0  0  0  0999 V2000
   -4.5079    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    0.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966   -1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4232   -1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5379   -2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2260   -3.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7994   -4.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6847   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -3.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -3.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -0.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801   -0.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    1.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -0.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569    2.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    4.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    4.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    3.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    4.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    0.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7350    0.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9645   -1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3407   -4.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581   -3.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -2.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    1.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -0.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    3.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    3.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -3.6582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -4.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -6.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -5.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -4.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -3.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -4.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -1.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -2.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -1.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -3.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    2.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    2.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 24 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  1
 35  4  1  0
 15 10  1  0
 33 16  1  0
 31 18  1  0
 35 21  1  0
 31 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  1
 11 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 32 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END


  Mrv1652309082221362D          

 36 41  0  0  1  0            999 V2000
   -1.2349   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -1.2732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8620   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -0.5297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7435   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093   -0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    1.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.4483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4197    0.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    0.3059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2896    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    0.3656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0233    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -0.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -1.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4443   -2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -1.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0438   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5685    0.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -1.0338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2226   -1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.3744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3262   -0.0840    0.0000 C   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
  4  2  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 24 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  4 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0272812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@]1(O)[C@@H](OC(=O)C2=CC=CN=C2)[C@@]2(O)[C@]3(C)C[C@@]4(O)OC5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO9/c1-13(2)23(32)18(35-17(29)15-7-6-10-27-11-15)24(33)19(4)12-22(31)20(23,5)26(24,34)25(36-22)16(28)14(3)8-9-21(19,25)30/h6-7,10-11,13-14,16,18,28,30-34H,8-9,12H2,1-5H3/t14-,16+,18+,19+,20-,21-,22+,23+,24+,25?,26+/m0/s1

> <INCHI_KEY>
BLVJZMYEPDTENS-FNAYAIJXSA-N

> <FORMULA>
C26H35NO9

> <MOLECULAR_WEIGHT>
505.564

> <EXACT_MASS>
505.231181711

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
46.52615428634307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecan-12-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
-0.11570555566666774

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.910971781527781

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.240564655832864

> <JCHEM_PKA_STRONGEST_BASIC>
3.23883608580925

> <JCHEM_POLAR_SURFACE_AREA>
169.79999999999998

> <JCHEM_REFRACTIVITY>
122.26969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S,7R,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecan-12-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.305  -2.684   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.892  -3.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.714  -4.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.344  -2.377   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.609  -3.256   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.107  -0.989   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.388  -0.133   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.769  -0.814   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.870  -2.351   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.050   0.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.431  -0.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.711   0.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.611   1.752   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -5.230   2.433   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.949   1.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.833  -0.837   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.783   0.290   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.220   0.571   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.274   1.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.369   1.740   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.477   0.682   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.044   0.437   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.068  -0.292   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.814  -1.660   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.016  -2.754   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.563  -4.226   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.583  -2.531   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.548  -3.731   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.125  -1.081   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.103   0.088   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.527  -0.259   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.795   1.257   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.226  -1.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.282  -3.469   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.833  -0.699   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.609  -0.157   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   35                                             
CONECT    5    4                                                            
CONECT    6    4    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    6   17   18   33                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   35                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   31   33                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24   18   32                                             
CONECT   32   31                                                            
CONECT   33   24   16   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    4   21   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Value	Source
Ryanodyl 3-(pyridine-3-carboxylate)	MeSH
Ryanodyl-3-PDC	MeSH

Chemical Formula

C₂₆H₃₅NO₉

Average Mass

505.5640 Da

Monoisotopic Mass

505.23118 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@]1(O)[C@@H](OC(=O)C2=CC=CN=C2)[C@@]2(O)[C@]3(C)C[C@@]4(O)OC5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]14C

InChI Identifier

InChI=1S/C26H35NO9/c1-13(2)23(32)18(35-17(29)15-7-6-10-27-11-15)24(33)19(4)12-22(31)20(23,5)26(24,34)25(36-22)16(28)14(3)8-9-21(19,25)30/h6-7,10-11,13-14,16,18,28,30-34H,8-9,12H2,1-5H3/t14-,16+,18+,19+,20-,21-,22+,23+,24+,25?,26+/m0/s1

InChI Key

BLVJZMYEPDTENS-FNAYAIJXSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Ryania speciosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Ryanodane diterpenoid
Diterpenoid
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Oxepane
Pyridine
Oxane
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68024569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5748312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate (NP0272812)

MOL for NP0272812 ((2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate)

3D MOL for NP0272812 ((2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate)

3D SDF for NP0272812 ((2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate)

3D-SDF for NP0272812 ((2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate)

PDB for NP0272812 ((2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate)

3D PDB for NP0272812 ((2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate)

SMILES for NP0272812 ((2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate)

INCHI for NP0272812 ((2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate)

Structure for NP0272812 ((2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate)

3D Structure for NP0272812 ((2r,3s,6s,7r,9r,10s,11s,12r,13s,14r)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl pyridine-3-carboxylate)