NP-MRD: Showing NP-Card for methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0319107)

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Record Information

Version

2.0

Created at

2022-09-11 19:58:12 UTC

Updated at

2022-09-11 19:58:12 UTC

NP-MRD ID

NP0319107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Description

Methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Eucalyptus globulus. Based on a literature review very few articles have been published on methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221582D          

 46 51  0  0  0  0            999 V2000
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 19  1  0  0  0  0
 19 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
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -8.2339    3.1496   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4424    2.1359    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6197    1.3117   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024    1.4944   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    0.2358    0.3632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6546   -0.7531    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9912   -1.8554    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -2.6394   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -3.7209   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008   -3.3563    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -1.7902   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -0.3347   -0.6859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6163    0.4341   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875    0.0047   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.6764   -2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    1.5480   -1.0926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7230    1.6826    0.1676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5061    3.0393    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.5395    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    0.1135    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.0895   -0.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -0.4305    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -1.1571   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.4264    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.7110    0.7260 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2651    0.3343    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    0.3847    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    0.7810    2.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591   -0.0136    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0107   -0.4286    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4139   -0.8423    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.8323    1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202   -1.2338    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993   -1.6547    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4214   -2.0520    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9020   -2.4824   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276   -1.6671   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008   -1.2662   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    1.9278   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    2.2460   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    1.1421   -0.9321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0393    0.9371   -2.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    1.6528   -0.1741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4151    2.8736   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    1.9327    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    0.8757    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2729    2.8182   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8052    3.3976   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2795    4.0724    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6012   -0.2281    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974   -1.1479    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7117   -2.5434    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4816   -1.5090   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483   -4.3971   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5226   -3.2651   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9104   -4.3182   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2796   -3.7826    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -2.7017    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536   -4.1551    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -1.9353    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -2.2135   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322   -0.2101   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -0.8979   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -0.1407   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.3023   -3.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804    2.6050   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    2.9531    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    3.6325    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    3.7120    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.3459    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    0.8061    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -0.9124    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    0.7357    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.9926   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -1.9171   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.4481   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -1.7614   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -1.8467    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -0.9204    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.2690    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    1.0334    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    0.0486    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627   -0.4615   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629   -0.5108    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3153   -1.2290    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4464   -3.4403   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7164   -1.7215   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0047   -2.6118   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6223   -2.0007   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339   -1.2820   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3742    1.8882   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.2020   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    2.3203    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    1.4234   -3.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -0.1248   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    1.4242   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    2.5247   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    3.5753   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430    3.4357   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    2.1609    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    2.8793    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    1.3272    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991    0.0506    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 41  1  0
 41 42  1  6
 41 40  1  0
 40 39  1  0
 39 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 25 22  1  0
 22 23  1  0
 22 24  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  1
 17 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 12  5  1  0
 43 13  1  0
 46  5  1  0
 17 16  1  0
 21 41  1  0
 38 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  6
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  6
 42 95  1  0
 42 96  1  0
 42 97  1  0
 40 93  1  0
 40 94  1  0
 39 91  1  0
 39 92  1  0
 25 81  1  1
 29 82  1  0
 30 83  1  0
 32 84  1  0
 33 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 21 74  1  6
 20 72  1  0
 20 73  1  0
 19 70  1  0
 19 71  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 46104  1  0
M  END


  Mrv1652309112221582D          

 46 51  0  0  0  0            999 V2000
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 19  1  0  0  0  0
 19 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
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(OC(=O)C=CC5=CC=C(OC)C=C5)C(C)(C)C4CCC3(C)C1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C41H58O5/c1-36(2)22-24-41(35(43)45-9)25-23-39(6)29(30(41)26-36)15-16-32-38(5)20-19-33(37(3,4)31(38)18-21-40(32,39)7)46-34(42)17-12-27-10-13-28(44-8)14-11-27/h10-15,17,30-33H,16,18-26H2,1-9H3

> <INCHI_KEY>
JDJFVYIDKQYTCC-UHFFFAOYSA-N

> <FORMULA>
C41H58O5

> <MOLECULAR_WEIGHT>
630.91

> <EXACT_MASS>
630.428424968

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.98657691086417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
9.616946941666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8173347700930345

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
184.4245

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.274  -5.803   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.044  -4.469   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.584  -4.469   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.354  -5.803   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.894  -5.803   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      23.664  -4.469   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.584  -7.136   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.044  -7.136   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   46                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18   19   38                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   27                                                       
CONECT   35   21   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   17   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   16   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   13   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
Methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₄₁H₅₈O₅

Average Mass

630.9100 Da

Monoisotopic Mass

630.42842 Da

IUPAC Name

methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(OC(=O)C=CC5=CC=C(OC)C=C5)C(C)(C)C4CCC3(C)C1(C)CC2

InChI Identifier

InChI=1S/C41H58O5/c1-36(2)22-24-41(35(43)45-9)25-23-39(6)29(30(41)26-36)15-16-32-38(5)20-19-33(37(3,4)31(38)18-21-40(32,39)7)46-34(42)17-12-27-10-13-28(44-8)14-11-27/h10-15,17,30-33H,16,18-26H2,1-9H3

InChI Key

JDJFVYIDKQYTCC-UHFFFAOYSA-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
Eucalyptus globulus	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
Cinnamic acid or derivatives
Cinnamic acid ester
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	9.62	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	184.42 m³·mol⁻¹	ChemAxon
Polarizability	74.99 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

163024345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate (NP0319107)

MOL for NP0319107 (methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D MOL for NP0319107 (methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D SDF for NP0319107 (methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D-SDF for NP0319107 (methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

PDB for NP0319107 (methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D PDB for NP0319107 (methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

SMILES for NP0319107 (methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

INCHI for NP0319107 (methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

Structure for NP0319107 (methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)

3D Structure for NP0319107 (methyl 10-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate)