NP-MRD: Showing NP-Card for (1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate (NP0193643)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 11:08:43 UTC

Updated at

2022-09-04 11:08:43 UTC

NP-MRD ID

NP0193643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate

Description

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1E,3E)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]Nonadec-3-en-17-yl acetate belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. (1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate is found in Wikstroemia retusa. Based on a literature review very few articles have been published on (1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1E,3E)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]Nonadec-3-en-17-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213082D          

 46 51  0  0  1  0            999 V2000
   -9.9937    3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1853    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0478    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8532    2.0050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0792    2.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9698    2.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1086    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8128    1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8592    0.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1867    0.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5208    0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9349   -0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7248    0.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0110   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672   -1.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3982    1.0057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5424    0.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868    1.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9526    2.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936    2.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914    3.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9618    3.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8298    3.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7062    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981    1.8833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2211    1.3425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4135    0.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3625    1.1443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0120    0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5876    1.9042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3999    2.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0885    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9906    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8468    2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 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  1  0  0  0  0
  6 20  1  0  0  0  0
 21 20  1  1  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 37 36  1  6  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  1  0  0  0
  6 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -4.0880   -4.6279    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -3.6326    1.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -3.8701    3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -2.3069    1.3993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1312   -2.1003    1.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -1.7051    0.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1039   -2.1125    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -1.4306    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050   -1.7562    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -1.0801   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582   -1.4163   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -0.2545   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618   -0.5600   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282   -0.9084   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825   -1.1370   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934   -0.1082   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9114    1.0080   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    2.1242   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    3.1904    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -2.4212   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -2.1192   -0.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6376   -0.6386   -0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1979   -0.6296   -1.9159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1289    0.0673   -2.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    0.5688   -2.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6412    0.4210   -4.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    0.9396   -4.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921    1.7615   -2.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3947    1.5626   -2.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    2.2724   -0.8274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7632    2.6402   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752    3.6117   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    4.3850   -1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    3.7419    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    5.0488    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    2.5488    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    1.5634   -0.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8740    0.2090    0.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5762   -0.3712    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    0.0934    1.8193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3869    1.1195    2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -1.1906    2.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5288   -0.9945    1.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6702   -1.0806    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9823   -0.8425    1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5149   -1.3615    3.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -4.5919    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -5.6225    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -4.9313    3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -3.5344    3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -3.2203    3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -2.9268    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -0.5901   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -2.5766    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.2579   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -1.6624   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490   -2.2970   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    0.0332    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6166   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3787    0.1870    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.5089    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -1.7933   -1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.0727   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1252   -1.9028   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369   -1.8332   -2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548    0.3301   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9245   -0.6705   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9493    1.4688   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    0.6202    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3409    2.6498   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9150    1.8764   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502    2.9552    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.2775    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.1377   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   -2.7314   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -0.3629   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -1.5955   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    1.0273   -4.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -0.6173   -4.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080    0.1800   -4.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    2.6062   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282    1.5974   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699    3.3946   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    5.8767    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    5.1502    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    5.0165    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    2.2939    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    1.5815   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.0292    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    2.1361    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    0.7853    3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292    0.9941    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -1.4258    3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9183   -1.0522    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3133    0.2144    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7817   -1.4793    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  6  7  1  1
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  1
 30 37  1  0
 37 36  1  0
 36 34  2  0
 34 35  1  0
 34 32  1  0
 32 33  2  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42  4  1  0
  4  5  1  0
  4  2  1  6
  2  3  1  0
  2  1  2  3
 39  6  1  0
  5  6  1  0
  4 21  1  0
 38 22  1  0
 25 23  1  0
 32 30  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 18 70  1  0
 18 71  1  0
 17 68  1  0
 17 69  1  0
 16 66  1  0
 16 67  1  0
 15 64  1  0
 15 65  1  0
 14 62  1  0
 14 63  1  0
 13 60  1  0
 13 61  1  0
 12 58  1  0
 12 59  1  0
 11 56  1  0
 11 57  1  0
 10 55  1  0
  9 54  1  0
  8 53  1  0
  7 52  1  0
 21 75  1  6
 22 76  1  6
 23 77  1  6
 26 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  6
 29 82  1  0
 31 83  1  0
 37 88  1  6
 36 87  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 40 89  1  1
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  1
 45 94  1  0
 45 95  1  0
 45 96  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309042213082D          

 46 51  0  0  1  0            999 V2000
   -9.9937    3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1853    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0478    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8532    2.0050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0792    2.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9698    2.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1086    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8128    1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8592    0.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1867    0.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5208    0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9349   -0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7248    0.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0110   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672   -1.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3982    1.0057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5424    0.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868    1.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9526    2.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936    2.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914    3.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9618    3.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8298    3.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7062    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981    1.8833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2211    1.3425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4135    0.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3625    1.1443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0120    0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5876    1.9042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3999    2.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0885    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9906    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8468    2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 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  1  0  0  0  0
  6 20  1  0  0  0  0
 21 20  1  1  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 37 36  1  6  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  1  0  0  0
  6 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0193643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC\C=C\C=C\[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@@H](C)[C@@H](OC(C)=O)[C@@]3(O2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25+,26-,28+,29-,30+,31+,32-,33+,34+,35-,36-/m0/s1

> <INCHI_KEY>
ADIURPPZKNTYEV-MAORSMACSA-N

> <FORMULA>
C36H50O10

> <MOLECULAR_WEIGHT>
642.786

> <EXACT_MASS>
642.34039781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.01095782738656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1E,3E)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl acetate

> <JCHEM_LOGP>
5.220366460666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.32788824180362

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.646350410239352

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1497130859374955

> <JCHEM_POLAR_SURFACE_AREA>
144.28

> <JCHEM_REFRACTIVITY>
170.32229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1E,3E)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -18.655   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -19.013   5.518   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.622   5.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.393   3.743   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -16.948   4.387   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -16.399   2.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.877   4.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.269   3.214   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.936   3.984   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.602   3.214   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.268   3.984   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.935   3.214   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.601   3.984   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.267   3.214   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.934   3.984   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.600   3.214   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.266   3.984   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.067   3.214   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.401   3.984   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -18.317   2.731   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -18.404   1.503   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.148   0.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.905   0.058   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.812  -1.026   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -14.420   0.463   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.087  -0.664   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.632  -2.220   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -13.810   1.877   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.213   1.357   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -14.535   3.236   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.978   4.289   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -13.801   4.590   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.491   5.758   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -14.862   5.706   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.616   7.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.252   5.042   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.050   3.516   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.213   2.506   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -15.705   1.790   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -19.343   2.136   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -20.556   0.974   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -19.763   3.555   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -21.280   4.479   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -22.565   3.517   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -22.382   1.987   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -23.981   4.123   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21   42                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   20   39                                             
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                                                       
CONECT   19   18                                                            
CONECT   20    6   21                                                       
CONECT   21   20    4   22                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23   26   28                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   22   39   40                                             
CONECT   39   38    6                                                       
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    4   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18S)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1E,3E)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0,.0,.0,.0,]nonadec-3-en-17-yl acetic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₀

Average Mass

642.7860 Da

Monoisotopic Mass

642.34040 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCC\C=C\C=C\[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@@H](C)[C@@H](OC(C)=O)[C@@]3(O2)C(C)=C

InChI Identifier

InChI=1S/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25+,26-,28+,29-,30+,31+,32-,33+,34+,35-,36-/m0/s1

InChI Key

ADIURPPZKNTYEV-MAORSMACSA-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
Wikstroemia retusa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
1,3-dioxepane
Carboxylic acid orthoester
Dioxepane
Ortho ester
Meta-dioxane
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Orthocarboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.22	ChemAxon
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	170.32 m³·mol⁻¹	ChemAxon
Polarizability	72.01 Å³	ChemAxon
Number of Rings	6	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

162870653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate (NP0193643)

MOL for NP0193643 ((1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate)

3D MOL for NP0193643 ((1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate)

3D SDF for NP0193643 ((1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate)

3D-SDF for NP0193643 ((1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate)

PDB for NP0193643 ((1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate)

3D PDB for NP0193643 ((1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate)

SMILES for NP0193643 ((1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate)

INCHI for NP0193643 ((1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate)

Structure for NP0193643 ((1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate)

3D Structure for NP0193643 ((1r,2r,6s,7s,8r,10s,11s,12r,14s,16s,17r,18s)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-[(1e,3e)-trideca-1,3-dien-1-yl]-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-17-yl acetate)