NP-MRD: Showing NP-Card for (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate (NP0307813)

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Record Information

Version

2.0

Created at

2022-09-11 01:12:33 UTC

Updated at

2022-09-11 01:12:33 UTC

NP-MRD ID

NP0307813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate

Description

Lupeol palmitate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate is found in Adenia hastata, Balanophora fungosa, Koelpinia linearis and Viburnum jucundum. (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate was first documented in 2003 (PMID: 14577581). Based on a literature review a significant number of articles have been published on Lupeol palmitate (PMID: 17672339) (PMID: 35425386) (PMID: 33680025) (PMID: 32006539) (PMID: 30968700) (PMID: 28686323).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203122D          

 48 52  0  0  1  0            999 V2000
   -6.1334    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5564   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3731   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6585   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  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  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
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 29 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 40 43  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 16 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  6  0  0  0
 13 48  1  0  0  0  0
 48  4  1  6  0  0  0
  7 48  1  0  0  0  0
M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
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   -9.5010    0.9614   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4774    1.6366   -2.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1603   -0.2890   -0.6950 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.2597   -0.2081    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1509    1.0692   -0.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.2823    0.0953   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9131   -1.1947    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    1.8446    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1454    0.7324    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9639   -0.5644    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3516    1.1029    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8515    0.6991    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    2.5364    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    2.5801    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    1.6768    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.1380    2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745   -1.0717    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.8082    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.3797    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.9347    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.8077    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -0.0528    3.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634    1.4396    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8120   -1.7437    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -2.0738    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -2.4994    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2520    1.1346    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  2  0
 23 22  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  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 48  1  0
 48  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
  4  2  1  0
  2  3  1  0
  2  1  2  3
 43 40  1  0
 40 41  1  0
 40 42  1  0
 40 21  1  0
 16 17  1  0
 11 13  1  0
 11 46  1  0
  7 48  1  0
 39111  1  0
 39112  1  0
 39113  1  0
 38109  1  0
 38110  1  0
 37107  1  0
 37108  1  0
 36105  1  0
 36106  1  0
 35103  1  0
 35104  1  0
 34101  1  0
 34102  1  0
 33 99  1  0
 33100  1  0
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 32 98  1  0
 31 95  1  0
 31 96  1  0
 30 93  1  0
 30 94  1  0
 29 91  1  0
 29 92  1  0
 28 89  1  0
 28 90  1  0
 27 87  1  0
 27 88  1  0
 26 85  1  0
 26 86  1  0
 25 83  1  0
 25 84  1  0
 21 82  1  6
 20 80  1  0
 20 81  1  0
 19 78  1  0
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 18 75  1  0
 18 76  1  0
 18 77  1  0
 43120  1  6
 44121  1  0
 44122  1  0
 45123  1  0
 45124  1  0
 47125  1  0
 47126  1  0
 47127  1  0
 16 74  1  6
 15 72  1  0
 15 73  1  0
 14 70  1  0
 14 71  1  0
 13 69  1  1
 48128  1  1
  4 54  1  6
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 12 66  1  0
 12 67  1  0
 12 68  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  1 49  1  0
  1 50  1  0
 41114  1  0
 41115  1  0
 41116  1  0
 42117  1  0
 42118  1  0
 42119  1  0
M  END


  Mrv1652309112203122D          

 48 52  0  0  1  0            999 V2000
   -6.1334    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5564   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3731   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6585   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  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  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  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  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 16 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  6  0  0  0
 13 48  1  0  0  0  0
 48  4  1  6  0  0  0
  7 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(C)=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36+,37-,38+,39-,41+,43+,44-,45+,46+/m0/s1

> <INCHI_KEY>
BWXDHBQGBNPJMN-VBHWJLTNSA-N

> <FORMULA>
C46H80O2

> <MOLECULAR_WEIGHT>
665.144

> <EXACT_MASS>
664.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
87.39692306652866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl hexadecanoate

> <JCHEM_LOGP>
14.369100383333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705184907941

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
204.49970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl hexadecanoate

> <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     -11.449   2.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.943   1.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.912   3.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.467   0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.372  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.467  -2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.163  -3.072   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.517   3.347   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.527   1.633   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.096  -0.476   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   48                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   46                                             
CONECT   12   11                                                            
CONECT   13   11   14   48                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   46                                                  
CONECT   17   16   18   19   43                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   21   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   17   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   16   11   47                                             
CONECT   47   46                                                            
CONECT   48   13    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
Lupeol palmitic acid	Generator
Lupenyl palmitate	MeSH

Chemical Formula

C₄₆H₈₀O₂

Average Mass

665.1440 Da

Monoisotopic Mass

664.61583 Da

IUPAC Name

(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl hexadecanoate

Traditional Name

(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(C)=C)C1(C)C

InChI Identifier

InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36+,37-,38+,39-,41+,43+,44-,45+,46+/m0/s1

InChI Key

BWXDHBQGBNPJMN-VBHWJLTNSA-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
Adenia hastata	LOTUS Database	35616633
Balanophora fungosa	LOTUS Database	35616633
Koelpinia linearis	LOTUS Database	35616633
Viburnum jucundum	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
Steroid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	14.37	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	204.5 m³·mol⁻¹	ChemAxon
Polarizability	87.4 Å³	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00051346

Chemspider ID

142054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xue HQ, Ma XM, Wei XN, Wu SX, Wang HQ: [Study on chemical constiuents from Ligularia intermedia of shanxi]. Zhongguo Zhong Yao Za Zhi. 2007 Jun;32(11):1044-7. [PubMed:17672339 ]
Hamdan DI, Hafez SS, Hassan WHB, Morsi MM, Khalil HMA, Ahmed YH, Ahmed-Farid OA, El-Shiekh RA: Chemical profiles with cardioprotective and anti-depressive effects of Morus macroura Miq. leaves and stem branches dichloromethane fractions on isoprenaline induced post-MI depression. RSC Adv. 2022 Jan 26;12(6):3476-3493. doi: 10.1039/d1ra08320a. eCollection 2022 Jan 24. [PubMed:35425386 ]
Jeivad F, Yassa N, Ostad SN, Hassannejad Z, Hassanzadeh Gheshlaghi G, Sabzevari O: Ficus Carica L. Latex: Possible Chemo-Preventive, Apoptotic Activity and Safety Assessment. Iran J Pharm Res. 2020 Summer;19(3):231-240. doi: 10.22037/ijpr.2020.1101151. [PubMed:33680025 ]
Somensi LB, Costa P, Boeing T, Mariano LNB, Longo B, Magalhaes CG, Duarte LP, Maciel E Silva AT, de Souza P, de Andrade SF, da Silva LM: Gastroprotective properties of Lupeol-derived ester: Pre-clinical evidences of Lupeol-stearate as a potent antiulcer agent. Chem Biol Interact. 2020 Apr 25;321:108964. doi: 10.1016/j.cbi.2020.108964. Epub 2020 Jan 29. [PubMed:32006539 ]
Chen F, Liu DL, Wang W, Lv XM, Li W, Shao LD, Wang WJ: Bioactive triterpenoids from Sambucus javanica Blume. Nat Prod Res. 2020 Oct;34(19):2816-2821. doi: 10.1080/14786419.2019.1596092. Epub 2019 Apr 10. [PubMed:30968700 ]
Ghosh R, Das MC, Sarkar A, Das A, Sandhu P, Dinda B, Akhter Y, Bhattacharjee S, De UC: Exploration of Phytoconstituents from Mussaenda roxburghii and Studies of Their Antibiofilm Effect. Chem Biodivers. 2017 Oct;14(10). doi: 10.1002/cbdv.201700165. Epub 2017 Sep 20. [PubMed:28686323 ]
Xue HQ, Yang HP, Wang HQ, Xin XL, Wu SX: [Study on triterpenes from of Ligularia xanthotricha]. Zhongguo Zhong Yao Za Zhi. 2008 Feb;33(3):272-5. [PubMed:18536464 ]
Wang KW: A new fatty acid ester of triterpenoid from Celastrus rosthornianus with anti-tumor activitives. Nat Prod Res. 2007 Jun;21(7):669-74. doi: 10.1080/14786410701371447. [PubMed:17613826 ]
Hodges LD, Kweifio-Okai G, Macrides TA: Antiprotease effect of anti-inflammatory lupeol esters. Mol Cell Biochem. 2003 Oct;252(1-2):97-101. doi: 10.1023/a:1025569805468. [PubMed:14577581 ]
LOTUS database [Link]

Showing NP-Card for (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate (NP0307813)

MOL for NP0307813 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate)

3D MOL for NP0307813 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate)

3D SDF for NP0307813 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate)

3D-SDF for NP0307813 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate)

PDB for NP0307813 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate)

3D PDB for NP0307813 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate)

SMILES for NP0307813 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate)

INCHI for NP0307813 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate)

Structure for NP0307813 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate)

3D Structure for NP0307813 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate)