NP-MRD: Showing NP-Card for Artapetalin C (NP0075120)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 20:25:43 UTC

Updated at

2022-04-28 20:25:43 UTC

NP-MRD ID

NP0075120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Artapetalin C

Description

Artapetalin C belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Artapetalin C is found in Artabotrys hexapetalus . Based on a literature review very few articles have been published on Artapetalin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222252D          

 41 44  0  0  1  0            999 V2000
   -5.3200   -5.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -6.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520   -7.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -5.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -7.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -7.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -8.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -9.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -9.8814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8319  -10.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464  -11.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595  -10.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8239   -9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6444   -9.8814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4649   -9.9677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8004  -10.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155  -11.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950  -11.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0101  -11.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -9.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -9.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -8.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -9.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -4.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -5.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  4  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 29 28  1  1  0  0  0
 25 29  1  0  0  0  0
 30 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 25 39  1  6  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
   11.7143    1.3722   -4.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476    0.8159   -3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8146   -0.1007   -3.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091   -0.4164   -2.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488   -1.2185   -2.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863    0.3493   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9176    0.3244   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4683    0.7718   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750    0.7409    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   -0.6484    1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743   -1.6727    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -1.3742    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -1.3053    2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -2.0801    2.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -3.1231    1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -3.1238    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -2.2400    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -0.9360    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    0.0964    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    0.9869    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    1.0862    2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.8767    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -0.3634    1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079   -0.6694    1.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6414   -0.6616    2.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -2.0402    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001   -1.8419   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567   -0.4768   -1.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6181    0.1229   -2.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9270    1.4633   -2.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485    0.2344   -3.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1239    0.3497   -2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7137    0.8725   -0.8279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9141    1.1673    0.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7602   -0.0544    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7679    2.2629   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8203   -0.1785   -0.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4498    0.2256    0.2089 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5358    1.0969   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511    1.9595   -1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1591    3.3593   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4142    2.0718   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    1.0990   -5.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5222    0.9302    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -0.7317    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591    1.8292   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765    0.1061   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    1.4528    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219    1.0606    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238   -0.5835    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -1.0166    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -2.6524    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444   -1.7784   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.3697    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -2.0815    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -0.5471    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -1.9100    3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -4.1278    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -3.4052    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -4.0780    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -2.4321    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.6902    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.9193    2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    0.0703    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    1.6810    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329    2.2054    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.5761    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936    1.6506    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262    1.0282    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371    0.3513    2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -0.9474    3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3950   -1.4474    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -2.6591    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8212   -2.5865    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -1.8065   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183   -2.6224   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.5661   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719    2.2421   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    1.8632   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    1.4438   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8897    1.1035   -3.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320   -0.6451   -3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5449   -0.6828   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9232    0.9535   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1943    1.8404   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5522    1.5055    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1067   -0.5270   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2291   -0.7410    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6769    0.2854    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4782    1.8546   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4321    2.6321    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2103    3.1435   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3359   -1.0324    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226    1.2999    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194    3.8070   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5833    3.7291   -2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1452    3.7617   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
 40 39  1  0
 39  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 24 26  1  0
 26 27  1  0
 28 27  1  6
 28 37  1  0
 37 38  1  0
 37 33  1  0
 33 32  1  0
 32 31  1  0
 31 29  1  0
 29 30  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
  6  4  1  0
  4  5  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 39  1  0
 38 24  1  0
 38 28  1  0
 29 28  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 37 93  1  1
 38 94  1  6
 33 85  1  6
 32 83  1  0
 32 84  1  0
 31 81  1  0
 31 82  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 30 80  1  0
 34 86  1  1
 35 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652304282222252D          

 41 44  0  0  1  0            999 V2000
   -5.3200   -5.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -6.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520   -7.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -5.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -6.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -7.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -7.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -8.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -9.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -9.8814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8319  -10.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464  -11.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595  -10.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8239   -9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6444   -9.8814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4649   -9.9677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8004  -10.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155  -11.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950  -11.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0101  -11.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -9.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703   -9.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -8.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -9.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -4.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -5.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  4  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 29 28  1  1  0  0  0
 25 29  1  0  0  0  0
 30 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 25 39  1  6  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(CCCCCC\C=C/C\C=C/C\C=C/CCO[C@]2(C)CC[C@@]34[C@@H]([C@@H]23)[C@@H](CC[C@H]4C)C(C)C)C(=O)OC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O4/c1-27(2)30-23-22-28(3)37-25-24-36(5,34(37)32(30)37)40-26-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-31-33(39-6)29(4)41-35(31)38/h7,9-10,12,16,18,27-28,30,32,34H,4,8,11,13-15,17,19-26H2,1-3,5-6H3/b9-7-,12-10-,18-16-/t28-,30+,32-,34+,36-,37-/m1/s1

> <INCHI_KEY>
QHKSMEVDOFESGZ-WSLZLVNGSA-N

> <FORMULA>
C37H56O4

> <MOLECULAR_WEIGHT>
564.851

> <EXACT_MASS>
564.417860283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.67157270602489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(7Z,10Z,13Z)-16-{[(1R,4R,5R,6R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0^{1,5}]decan-4-yl]oxy}hexadeca-7,10,13-trien-1-yl]-4-methoxy-5-methylidene-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
8.36

> <JCHEM_LOGP>
9.080644770000001

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.09503866654826

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
174.39410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(7Z,10Z,13Z)-16-{[(1R,4R,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyltricyclo[4.4.0.0^{1,5}]decan-4-yl]oxy}hexadeca-7,10,13-trien-1-yl]-4-methoxy-5-methylidenefuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -9.931  -9.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.557  -8.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.424  -9.984   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.263 -11.515   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.670 -12.142   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.990 -13.648   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0     -10.701 -10.997   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.930 -12.285   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.596 -11.515   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.262 -12.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.929 -11.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.595 -12.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.261 -11.515   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.072 -12.285   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.406 -11.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.406  -9.975   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.740  -9.205   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.073  -9.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.073 -11.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.407 -12.285   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.407 -13.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.073 -14.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.073 -16.135   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.740 -16.905   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.740 -18.445   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.420 -19.952   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.753 -20.722   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.898 -19.691   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.271 -18.284   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.803 -18.445   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.334 -18.606   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.961 -20.013   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.056 -21.259   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.524 -21.098   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.619 -22.344   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.240 -17.360   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.771 -17.521   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.613 -15.954   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.208 -18.284   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.280  -8.953   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.815  -9.429   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4   40                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1                                                       
CONECT    8    4    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   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29   39                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   34                                             
CONECT   29   28   25   30                                                  
CONECT   30   29   28   31                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   25                                                            
CONECT   40    3   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₄

Average Mass

564.8510 Da

Monoisotopic Mass

564.41786 Da

IUPAC Name

3-[(7Z,10Z,13Z)-16-{[(1R,4R,5R,6R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0^{1,5}]decan-4-yl]oxy}hexadeca-7,10,13-trien-1-yl]-4-methoxy-5-methylidene-2,5-dihydrofuran-2-one

Traditional Name

3-[(7Z,10Z,13Z)-16-{[(1R,4R,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyltricyclo[4.4.0.0^{1,5}]decan-4-yl]oxy}hexadeca-7,10,13-trien-1-yl]-4-methoxy-5-methylidenefuran-2-one

CAS Registry Number

Not Available

SMILES

COC1=C(CCCCCC\C=C/C\C=C/C\C=C/CCO[C@]2(C)CC[C@@]34[C@@H]([C@@H]23)[C@@H](CC[C@H]4C)C(C)C)C(=O)OC1=C

InChI Identifier

InChI=1S/C37H56O4/c1-27(2)30-23-22-28(3)37-25-24-36(5,34(37)32(30)37)40-26-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-31-33(39-6)29(4)41-35(31)38/h7,9-10,12,16,18,27-28,30,32,34H,4,8,11,13-15,17,19-26H2,1-3,5-6H3/b9-7-,12-10-,18-16-/t28-,30+,32-,34+,36-,37-/m1/s1

InChI Key

QHKSMEVDOFESGZ-WSLZLVNGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artabotrys hexapetalus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Cubebane sesquiterpenoid
Sesquiterpenoid
2-furanone
Dihydrofuran
Enol ester
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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	8.36	ALOGPS
logP	9.08	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	174.39 m³·mol⁻¹	ChemAxon
Polarizability	69.67 Å³	ChemAxon
Number of Rings	4	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

C00036767

Chemspider ID

558759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

643639

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Artapetalin C (NP0075120)

MOL for NP0075120 (Artapetalin C)

3D MOL for NP0075120 (Artapetalin C)

3D SDF for NP0075120 (Artapetalin C)

3D-SDF for NP0075120 (Artapetalin C)

PDB for NP0075120 (Artapetalin C)

3D PDB for NP0075120 (Artapetalin C)

SMILES for NP0075120 (Artapetalin C)

INCHI for NP0075120 (Artapetalin C)

Structure for NP0075120 (Artapetalin C)

3D Structure for NP0075120 (Artapetalin C)