NP-MRD: Showing NP-Card for 18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate (NP0155941)

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Record Information

Version

2.0

Created at

2022-09-02 13:05:25 UTC

Updated at

2022-09-02 13:05:26 UTC

NP-MRD ID

NP0155941

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate

Description

18,19,21,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7,9,11-trien-22-yl 2-methylpropanoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate is found in Semialarium mexicanum. 18,19,21,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7,9,11-trien-22-yl 2-methylpropanoate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509192D          

 59 63  0  0  0  0            999 V2000
   -0.0618   -5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -5.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -5.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -5.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -3.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -2.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -1.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -2.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    0.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6851    1.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1363    0.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2277    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0813   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931   -2.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2244   -2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1948   -2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -2.2211    0.0000 O   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  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 29 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
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   -1.8182   -0.2432    0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9488   -0.8640    1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -0.7814    2.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4813   -0.0975    3.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8538    1.4068   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    2.9693    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1940    2.5263    2.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600    3.0240    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.5457   -0.6439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7308    0.4578   -1.6796 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3592    0.3421   -0.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1958    2.7421    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171509192D          

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M  END
> <DATABASE_ID>
NP0155941

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1C2C(OC(C)=O)C34OC2(C)COC(=O)C2=CN=CC=C2C(C)C(C)C(=O)OC(C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C1OC(C)=O)C4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H51NO18/c1-17(2)34(47)57-28-27-30(54-22(7)44)40-38(11,50)31(29(53-21(6)43)33(56-24(9)46)39(40,16-51-20(5)42)32(28)55-23(8)45)58-35(48)19(4)18(3)25-12-13-41-14-26(25)36(49)52-15-37(27,10)59-40/h12-14,17-19,27-33,50H,15-16H2,1-11H3

> <INCHI_KEY>
JHFXSQDNWODNBP-UHFFFAOYSA-N

> <FORMULA>
C40H51NO18

> <MOLECULAR_WEIGHT>
833.837

> <EXACT_MASS>
833.310613806

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
80.87684035767542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
0.8706600766666694

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735276412369949

> <JCHEM_PKA_STRONGEST_BASIC>
3.179110538287716

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994

> <JCHEM_REFRACTIVITY>
192.39590000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.115  -9.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.504  -9.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.048 -11.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.910  -8.582   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.819  -9.882   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.200  -6.835   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.969  -5.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.889  -3.519   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.956  -3.391   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.166  -4.229   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.832  -5.524   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.451  -3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.305  -2.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.870  -1.300   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.345  -0.220   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.632   0.209   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.304   1.536   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.907  -0.281   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.447  -1.103   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.762   0.526   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.344   2.211   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.146   3.348   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.762   3.763   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.835  -0.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.551   1.209   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.934   2.913   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.338   4.431   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.080   4.035   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.183  -1.181   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.534  -0.331   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.980   0.289   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.455   1.830   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.475  -0.162   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.492   1.097   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.400  -1.418   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.792  -0.593   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.550  -2.975   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.085  -2.855   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.957  -4.124   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      15.294  -5.514   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      13.758  -5.634   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.887  -4.365   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.619  -5.335   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.105  -6.893   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.172  -5.949   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.656  -6.407   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.068  -6.183   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.675  -7.753   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.779  -4.726   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.697  -3.523   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.964  -4.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.584  -4.146   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.906  -4.573   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.326  -6.001   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.333  -4.400   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.420  -5.908   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.059  -2.729   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.492  -3.363   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.478  -1.995   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   56                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   19   50                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   57                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   56                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   13   51   57                                             
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51    7   47                                                  
CONECT   57   50   29   58   59                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Value	Source
18,19,21,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7,9,11-trien-22-yl 2-methylpropanoic acid	Generator
18,19,21,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₄₀H₅₁NO₁₈

Average Mass

833.8370 Da

Monoisotopic Mass

833.31061 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1C2C(OC(C)=O)C34OC2(C)COC(=O)C2=CN=CC=C2C(C)C(C)C(=O)OC(C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C1OC(C)=O)C4(C)O

InChI Identifier

InChI=1S/C40H51NO18/c1-17(2)34(47)57-28-27-30(54-22(7)44)40-38(11,50)31(29(53-21(6)43)33(56-24(9)46)39(40,16-51-20(5)42)32(28)55-23(8)45)58-35(48)19(4)18(3)25-12-13-41-14-26(25)36(49)52-15-37(27,10)59-40/h12-14,17-19,27-33,50H,15-16H2,1-11H3

InChI Key

JHFXSQDNWODNBP-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
Semialarium mexicanum	LOTUS Database	35616633

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
Agarofuran
Sesquiterpenoid
Pyridine carboxylic acid
Oxepane
Monosaccharide
Pyridine
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.32	ALOGPS
logP	0.87	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	252.75 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	192.4 m³·mol⁻¹	ChemAxon
Polarizability	80.88 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate (NP0155941)

MOL for NP0155941 (18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

3D MOL for NP0155941 (18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

3D SDF for NP0155941 (18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

3D-SDF for NP0155941 (18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

PDB for NP0155941 (18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

3D PDB for NP0155941 (18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

SMILES for NP0155941 (18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

INCHI for NP0155941 (18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

Structure for NP0155941 (18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)

3D Structure for NP0155941 (18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-22-yl 2-methylpropanoate)