NP-MRD: Showing NP-Card for (1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid (NP0193551)

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Record Information

Version

2.0

Created at

2022-09-04 11:01:43 UTC

Updated at

2022-09-04 11:01:44 UTC

NP-MRD ID

NP0193551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid

Description

(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Tetracos-4-ene-11-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid is found in Lantana camara. Based on a literature review very few articles have been published on (1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Tetracos-4-ene-11-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213012D          

 43 48  0  0  1  0            999 V2000
    9.9516    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6383    1.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940    2.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.8163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3250    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    0.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1559   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.4950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5175   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    1.2532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3732    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 40  1  0  0  0  0
 40 41  1  6  0  0  0
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 41 43  1  0  0  0  0
M  END

     RDKit          3D

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 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 18 66  1  1
 17 64  1  0
 17 65  1  0
 16 63  1  0
 14 62  1  6
 12 58  1  1
 13 59  1  0
 13 60  1  0
 13 61  1  0
 10 54  1  6
 11 55  1  0
 11 56  1  0
 11 57  1  0
  9 52  1  0
  9 53  1  0
  8 51  1  1
  4 48  1  0
  4 49  1  0
  4 50  1  0
  2 47  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 39 97  1  0
 39 98  1  0
 38 95  1  0
 38 96  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 43 99  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
M  END


  Mrv1652309042213012D          

 43 48  0  0  1  0            999 V2000
    9.9516    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6383    1.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940    2.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.8163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3250    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    0.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1559   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.4950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5175   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    1.2532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8674    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    1.5460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829    1.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8175    0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    1.0546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0185    1.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    2.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3883    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    2.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1415    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    2.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4674    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.9139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6748    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    2.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497    3.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 40  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@@]12CC[C@@]3(CO1)[C@@H](CC[C@]1(C)[C@@H]3CC=C3[C@@H]4[C@@H](C)[C@H](C)C[C@@H](OC(=O)C(\C)=C/C)[C@@]4(CC[C@@]13C)C(O)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O6/c1-10-22(3)30(38)43-28-20-23(4)24(5)29-25-12-13-27-34(9,33(25,8)16-18-36(28,29)31(39)40)15-14-26-32(6,7)37(41-11-2)19-17-35(26,27)21-42-37/h10,12,23-24,26-29H,11,13-21H2,1-9H3,(H,39,40)/b22-10-/t23-,24+,26+,27+,28-,29+,33-,34-,35-,36-,37+/m1/s1

> <INCHI_KEY>
PYAIEKYBXOLIIX-GVDPBLPGSA-N

> <FORMULA>
C37H56O6

> <MOLECULAR_WEIGHT>
596.849

> <EXACT_MASS>
596.407689523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.36467460589427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

> <JCHEM_LOGP>
8.026412943666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.462207144760108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.038725388639836

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
168.38540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      18.576   4.077   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.970   5.493   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.440   5.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.834   7.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.518   4.441   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.125   3.026   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.989   4.624   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.066   3.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.673   1.975   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.751   0.742   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.358  -0.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.222   0.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.299  -0.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.615   2.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.086   2.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.163   1.288   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.634   1.471   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.027   2.886   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.448   2.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.393   0.894   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.896   0.458   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.499   1.969   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.035   2.105   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.920   0.845   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.271  -0.552   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.085   1.922   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.509   0.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.166   3.407   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.656   3.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.107   4.946   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.741   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.458   5.307   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.025   5.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.950   4.119   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.731   5.446   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.479   3.937   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.339   5.471   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.401   5.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.930   4.988   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.537   3.573   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.460   4.806   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.804   5.557   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.853   6.221   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   40                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20   27   31                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26   28                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26   19                                                       
CONECT   28   22   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   19   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   18   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   15   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   14    8   41                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-Ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0,.0,.0,.0,]tetracos-4-ene-11-carboxylate	Generator

Chemical Formula

C₃₇H₅₆O₆

Average Mass

596.8490 Da

Monoisotopic Mass

596.40769 Da

IUPAC Name

(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-4-ene-11-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCO[C@@]12CC[C@@]3(CO1)[C@@H](CC[C@]1(C)[C@@H]3CC=C3[C@@H]4[C@@H](C)[C@H](C)C[C@@H](OC(=O)C(\C)=C/C)[C@@]4(CC[C@@]13C)C(O)=O)C2(C)C

InChI Identifier

InChI=1S/C37H56O6/c1-10-22(3)30(38)43-28-20-23(4)24(5)29-25-12-13-27-34(9,33(25,8)16-18-36(28,29)31(39)40)15-14-26-32(6,7)37(41-11-2)19-17-35(26,27)21-42-37/h10,12,23-24,26-29H,11,13-21H2,1-9H3,(H,39,40)/b22-10-/t23-,24+,26+,27+,28-,29+,33-,34-,35-,36-,37+/m1/s1

InChI Key

PYAIEKYBXOLIIX-GVDPBLPGSA-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
Lantana camara	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
Naphthopyran
Naphthalene
Ketal
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	8.03	ChemAxon
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	168.39 m³·mol⁻¹	ChemAxon
Polarizability	70.36 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

162874240

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid (NP0193551)

MOL for NP0193551 ((1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D MOL for NP0193551 ((1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D SDF for NP0193551 ((1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D-SDF for NP0193551 ((1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

PDB for NP0193551 ((1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D PDB for NP0193551 ((1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

SMILES for NP0193551 ((1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

INCHI for NP0193551 ((1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

Structure for NP0193551 ((1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)

3D Structure for NP0193551 ((1s,2s,6s,7s,8r,10r,11s,14s,15r,18r,20s)-20-ethoxy-7,8,14,15,19,19-hexamethyl-10-{[(2z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-4-ene-11-carboxylic acid)