NP-MRD: Showing NP-Card for 2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate (NP0207125)

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Record Information

Version

2.0

Created at

2022-09-05 03:36:41 UTC

Updated at

2022-09-05 03:36:42 UTC

NP-MRD ID

NP0207125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate

Description

Dichapetalin D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate is found in Dichapetalum madagascariense. Based on a literature review a small amount of articles have been published on Dichapetalin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205362D          

 65 71  0  0  1  0            999 V2000
   -2.6880  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735  -17.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446  -17.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844  -17.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133  -17.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422  -17.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712  -17.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001  -17.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0291  -17.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580  -17.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580  -18.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725  -16.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869  -17.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6014  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0139  -17.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1889  -16.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3159  -16.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0304  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0304  -17.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7448  -16.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4593  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4593  -17.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7448  -18.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1738  -18.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1738  -18.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1738  -16.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2600  -15.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0670  -15.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4795  -16.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7344  -16.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9274  -16.7096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1824  -17.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9894  -17.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5414  -17.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3484  -17.2242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7963  -17.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6033  -18.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4103  -18.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9623  -17.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7693  -17.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3213  -17.1257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1283  -17.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6803  -16.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4873  -16.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7422  -17.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1902  -18.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3832  -18.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0664  -16.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2594  -16.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7074  -16.7826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4524  -15.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9004  -16.6111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6455  -15.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8385  -15.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5835  -14.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2865  -16.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0315  -15.4834    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
  3  4  1  0  0  0  0
  4  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 39 38  1  6  0  0  0
 34 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 47 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  0  0  0  0
 43 60  1  0  0  0  0
 60 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  1  6  0  0  0
 62 64  1  0  0  0  0
 42 64  1  0  0  0  0
 37 64  1  0  0  0  0
 64 65  1  1  0  0  0
M  END

     RDKit          3D

151157  0  0  0  0  0  0  0  0999 V2000
   13.1495    0.6618    3.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2459    2.0877    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2092    2.1041    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3607    1.3140    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3651    1.3020   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    0.6783   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099   -0.7650   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384   -1.4606   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5026   -0.8295   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2772   -0.8763    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264   -0.2824    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138   -0.8300    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -0.8802   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    0.4878   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    0.3052   -3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -0.2583   -3.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.4846   -3.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.8140   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    2.0062   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.1459   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    0.0002    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -1.3971    1.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7720   -1.3003    2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -2.1344    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -2.0722    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -1.3929    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -0.4372    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -1.9202   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -1.1677   -0.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1883    0.2009   -1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.5506   -2.6156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    1.1761   -0.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    2.4645   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -1.0990    0.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4735   -2.5467    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -2.4938    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -1.4638    0.4181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3013   -1.4671   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -0.5707   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8181    0.8650    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582    1.3715    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448    0.3911    0.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5154    0.9611    0.4845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6019    1.9163    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8810    1.7230   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3402    1.9877   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2536    1.2269   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7005    1.5306   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4978    1.1578    0.7399 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8965    0.7599    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4637    1.0160   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7687    0.5911   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5201   -0.0679   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9256   -0.3113    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6388    0.0878    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9669    0.1117    1.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6201    0.2310    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8844    0.0512    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5466   -1.1720   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4468   -0.2220    0.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0591   -1.0560    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7751   -1.7698    1.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9775   -2.4933    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131   -0.7363    1.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1715   -0.2729    2.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1513    0.1545    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3879    0.1217    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3782    2.6279    3.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    2.5275    2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3159    3.1808    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2237    1.7711    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452    0.2866    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4480    2.3467   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9311   -1.3047   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7705   -1.3084   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5658    0.2507   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4004   -1.9419    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052205362D          

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> <DATABASE_ID>
NP0207125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(C)(O)CC(=O)CC(C1CC[C@]23C[C@]12C=C[C@@H]1[C@@]2(C)CC=C4C[C@H](OC[C@]4(C)[C@@H]2C[C@@H](O)[C@@]31C)C1=CC=CC=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C57H86O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-50(60)65-39-52(2,62)37-43(58)35-44(51(61)63-6)45-29-33-57-38-56(45,57)32-30-47-53(3)31-28-42-34-46(41-25-22-21-23-26-41)64-40-54(42,4)48(53)36-49(59)55(47,57)5/h21-23,25-26,28,30,32,44-49,59,62H,7-20,24,27,29,31,33-40H2,1-6H3/t44?,45?,46-,47+,48+,49+,52?,53+,54-,55-,56+,57+/m0/s1

> <INCHI_KEY>
KFKRWRLIDFYRTG-ORIQFPSJSA-N

> <FORMULA>
C57H86O8

> <MOLECULAR_WEIGHT>
899.307

> <EXACT_MASS>
898.632269729

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
109.74143378715928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate

> <JCHEM_LOGP>
11.49629825866667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.55227103558541

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.070697350230105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1660955215766854

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
259.8964999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.018 -31.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.684 -32.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.350 -31.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.017 -32.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.317 -31.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.651 -32.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.984 -31.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.318 -32.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.652 -31.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.986 -32.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.319 -31.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.653 -32.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.987 -31.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.320 -32.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.654 -31.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.988 -32.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.321 -31.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.655 -32.105   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.655 -33.645   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.989 -31.335   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.322 -32.105   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.656 -31.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.426 -32.669   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.886 -30.001   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.990 -30.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.323 -31.335   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      24.323 -32.875   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      25.657 -30.565   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.991 -31.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.991 -32.875   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      25.657 -33.645   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      28.324 -33.645   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      28.324 -35.185   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.324 -30.565   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.485 -29.033   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.992 -28.713   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.762 -30.047   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.238 -31.511   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.731 -31.191   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.207 -32.656   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.713 -32.976   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.744 -31.832   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.250 -32.152   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.220 -33.296   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.726 -33.616   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.233 -33.937   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.263 -32.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.769 -33.112   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      39.800 -31.968   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      41.306 -32.288   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.337 -31.144   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      43.843 -31.464   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      44.319 -32.928   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.288 -34.073   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      41.782 -33.753   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      39.324 -30.503   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      37.818 -30.183   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      36.787 -31.328   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.311 -29.863   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      35.281 -31.007   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.805 -29.543   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.299 -29.223   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      32.823 -27.758   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      32.268 -30.367   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      31.792 -28.902   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   64                                             
CONECT   38   37   39                                                       
CONECT   39   38   34   37   40                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   64                                                  
CONECT   43   42   44   45   60                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   58                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   49   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   47   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   43   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   42   37   65                                             
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₈₆O₈

Average Mass

899.3070 Da

Monoisotopic Mass

898.63227 Da

IUPAC Name

2-hydroxy-6-[(1S,2R,3R,5R,6R,9S,14S,15R,18S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(C)(O)CC(=O)CC(C1CC[C@]23C[C@]12C=C[C@@H]1[C@@]2(C)CC=C4C[C@H](OC[C@]4(C)[C@@H]2C[C@@H](O)[C@@]31C)C1=CC=CC=C1)C(=O)OC

InChI Identifier

InChI=1S/C57H86O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-50(60)65-39-52(2,62)37-43(58)35-44(51(61)63-6)45-29-33-57-38-56(45,57)32-30-47-53(3)31-28-42-34-46(41-25-22-21-23-26-41)64-40-54(42,4)48(53)36-49(59)55(47,57)5/h21-23,25-26,28,30,32,44-49,59,62H,7-20,24,27,29,31,33-40H2,1-6H3/t44?,45?,46-,47+,48+,49+,52?,53+,54-,55-,56+,57+/m0/s1

InChI Key

KFKRWRLIDFYRTG-ORIQFPSJSA-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
Dichapetalum madagascariense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid ester
Naphthopyran
Naphthalene
Gamma-keto acid
Fatty acid ester
Fatty acyl
Benzenoid
Pyran
Oxane
Keto acid
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Monocyclic benzene moiety
Methyl ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
logP	11.5	ChemAxon
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	-0.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	259.9 m³·mol⁻¹	ChemAxon
Polarizability	109.74 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102003026

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate (NP0207125)

MOL for NP0207125 (2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate)

3D MOL for NP0207125 (2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate)

3D SDF for NP0207125 (2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate)

3D-SDF for NP0207125 (2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate)

PDB for NP0207125 (2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate)

3D PDB for NP0207125 (2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate)

SMILES for NP0207125 (2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate)

INCHI for NP0207125 (2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate)

Structure for NP0207125 (2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate)

3D Structure for NP0207125 (2-hydroxy-6-[(1s,2r,3r,5r,6r,9s,14s,15r,18s)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]docosa-11,16-dien-19-yl]-7-methoxy-2-methyl-4,7-dioxoheptyl octadecanoate)