NP-MRD: Showing NP-Card for (1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate (NP0213097)

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Record Information

Version

2.0

Created at

2022-09-05 11:57:58 UTC

Updated at

2022-09-05 11:57:58 UTC

NP-MRD ID

NP0213097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate

Description

Secojesaconitine belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. (1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate is found in Aconitum japonicum. Based on a literature review very few articles have been published on Secojesaconitine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213572D          

 45 51  0  0  1  0            999 V2000
   -1.1518    0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -0.0583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6194    0.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.1276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7630    0.8752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6853    1.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.6264    0.0000 C   0  0  1  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
  3  4  1  0  0  0  0
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  5  6  1  6  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 34 35  1  1  0  0  0
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 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40  3  1  6  0  0  0
 33 40  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          2D

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M  END


  Mrv1652309052213572D          

 45 51  0  0  1  0            999 V2000
   -1.1518    0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6194    0.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.1276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7630    0.8752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6853    1.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.6264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4870   -1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -2.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837   -2.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -3.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   -4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596   -5.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282   -6.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -6.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -4.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.7340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5089   -1.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.8833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1972   -0.7372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1407   -1.6028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2932   -2.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -1.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5342   -0.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -0.5069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2517   -0.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1419    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1732    1.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 32 31  1  1  0  0  0
 16 32  1  0  0  0  0
 33 32  1  6  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40  3  1  6  0  0  0
 33 40  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0213097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(OCOC)[C@H]3C[C@H](OC)[C@@]4([C@@H]5C[C@@]6(O)C(OC(=O)C7=CC=C(OC)C=C7)[C@@H]5C(=C[C@H](OC)[C@@H]24)[C@@H](O)[C@@H]6OC)[C@@H]1O3

> <INCHI_IDENTIFIER>
InChI=1S/C33H45NO11/c1-7-34-15-32(43-16-38-2)22-13-23(41-5)33(30(34)44-22)20-14-31(37)27(45-29(36)17-8-10-18(39-3)11-9-17)24(20)19(25(35)28(31)42-6)12-21(40-4)26(32)33/h8-12,20-28,30,35,37H,7,13-16H2,1-6H3/t20-,21+,22-,23+,24-,25-,26+,27?,28+,30+,31-,32+,33-/m1/s1

> <INCHI_KEY>
UEYPKZQLKNOCAQ-OVWZTARNSA-N

> <FORMULA>
C33H45NO11

> <MOLECULAR_WEIGHT>
631.719

> <EXACT_MASS>
631.299261273

> <ALOGPS_LOGP>
1.96

> <ALOGPS_LOGS>
-3.02

> <ALOGPS_SOLUBILITY>
5.98e-01 g/l

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.150   0.457   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.700  -0.224   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.981  -0.031   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.965   1.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.931  -0.109   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.156   1.016   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.120   2.107   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.572   1.594   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.742   2.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.416   0.238   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.158   1.634   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.013   3.315   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.755   4.730   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.713   1.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.582   0.421   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.427  -1.169   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.376  -2.673   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.028  -4.204   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.368  -5.047   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.730  -4.329   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.309  -6.586   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.612  -7.406   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.553  -8.945   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.191  -9.664   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.133 -11.203   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.436 -12.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.888  -8.844   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.947  -7.305   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.817  -1.370   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.283  -2.081   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.285  -2.317   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.821  -1.649   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.101  -1.376   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.996  -2.992   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.281  -4.630   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.846  -6.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.561  -3.537   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.586  -1.925   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.997  -1.859   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.296  -0.946   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.803  -0.088   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.465   0.273   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.471   1.492   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.939   1.208   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.657   2.652   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   38                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   33                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   21                                                       
CONECT   29   17   30   31   41                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   16   33                                                  
CONECT   33   32   10   34   40                                             
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37    5   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39    3   33                                                  
CONECT   41   29   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   15   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₅NO₁₁

Average Mass

631.7190 Da

Monoisotopic Mass

631.29926 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(OCOC)[C@H]3C[C@H](OC)[C@@]4([C@@H]5C[C@@]6(O)C(OC(=O)C7=CC=C(OC)C=C7)[C@@H]5C(=C[C@H](OC)[C@@H]24)[C@@H](O)[C@@H]6OC)[C@@H]1O3

InChI Identifier

InChI=1S/C33H45NO11/c1-7-34-15-32(43-16-38-2)22-13-23(41-5)33(30(34)44-22)20-14-31(37)27(45-29(36)17-8-10-18(39-3)11-9-17)24(20)19(25(35)28(31)42-6)12-21(40-4)26(32)33/h8-12,20-28,30,35,37H,7,13-16H2,1-6H3/t20-,21+,22-,23+,24-,25-,26+,27?,28+,30+,31-,32+,33-/m1/s1

InChI Key

UEYPKZQLKNOCAQ-OVWZTARNSA-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
Aconitum japonicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
Benzoate ester
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Alkyl aryl ether
Piperidine
Oxazinane
Oxane
1,3-oxazinane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Hemiaminal
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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

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

102150083

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate (NP0213097)

MOL for NP0213097 ((1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate)

3D MOL for NP0213097 ((1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate)

3D SDF for NP0213097 ((1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate)

3D-SDF for NP0213097 ((1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate)

PDB for NP0213097 ((1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate)

3D PDB for NP0213097 ((1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate)

SMILES for NP0213097 ((1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate)

INCHI for NP0213097 ((1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate)

Structure for NP0213097 ((1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate)

3D Structure for NP0213097 ((1r,2s,3s,5r,7s,10s,11s,12s,15r,16s,17r,19s)-8-ethyl-15,17-dihydroxy-3,12,16-trimethoxy-10-(methoxymethoxy)-6-oxa-8-azahexacyclo[15.2.1.0²,⁷.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]icos-13-en-18-yl 4-methoxybenzoate)