NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate (NP0330997)

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Record Information

Version

2.0

Created at

2022-09-12 16:53:43 UTC

Updated at

2022-09-12 16:53:43 UTC

NP-MRD ID

NP0330997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate

Description

(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate is found in Delphinium verdunense. Based on a literature review very few articles have been published on 14-cis-Cinnamoylnudicaulidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218532D          

 41 47  0  0  1  0            999 V2000
   -0.4027    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0565   -2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3428   -2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -3.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3203    0.9141    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
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 36 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122218532D          

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    0.7448   -0.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3203    0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5914    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3824    0.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5201   -0.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5540   -2.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343   -2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -3.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -2.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904   -3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6726   -4.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -5.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -4.0127    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  3  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 16  1  1  0  0  0
 12 19  1  0  0  0  0
  5 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  1  0  0  0
 12 28  1  0  0  0  0
 29 28  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)\C=C/C7=CC=CC=C7)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C33H45NO7/c1-6-34-18-30(2)15-14-23(39-4)32-21-16-20-22(38-3)17-31(36,33(37,29(32)34)28(40-5)27(30)32)25(21)26(20)41-24(35)13-12-19-10-8-7-9-11-19/h7-13,20-23,25-29,36-37H,6,14-18H2,1-5H3/b13-12-/t20-,21-,22+,23+,25-,26+,27-,28+,29+,30+,31-,32+,33-/m1/s1

> <INCHI_KEY>
SJZWBVMZCIGKBJ-PNVGCUJTSA-N

> <FORMULA>
C33H45NO7

> <MOLECULAR_WEIGHT>
567.723

> <EXACT_MASS>
567.319602793

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.66113362711168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl (2Z)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
2.2365252479999977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.993544805436162

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22535068213284

> <JCHEM_PKA_STRONGEST_BASIC>
9.804227773874372

> <JCHEM_POLAR_SURFACE_AREA>
97.69000000000003

> <JCHEM_REFRACTIVITY>
153.35679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl (2Z)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.752   3.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.190   1.441   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.972  -3.756   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.506  -5.466   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.046  -7.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.465   1.706   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.104   0.205   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.756   0.212   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.447   1.248   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.438  -0.714   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.245   0.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.634  -4.668   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.091  -5.325   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.244  -6.857   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.341  -4.426   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.745  -5.059   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.898  -6.591   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.302  -7.225   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.456  -8.757   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.205  -9.656   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.801  -9.023   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.648  -7.490   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   19                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   19   28                                             
CONECT   13   12    3   14                                                  
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   12    5                                                  
CONECT   20   14   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   12   29                                                  
CONECT   29   28   20   30                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₅NO₇

Average Mass

567.7230 Da

Monoisotopic Mass

567.31960 Da

IUPAC Name

(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl (2Z)-3-phenylprop-2-enoate

Traditional Name

(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl (2Z)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)\C=C/C7=CC=CC=C7)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C33H45NO7/c1-6-34-18-30(2)15-14-23(39-4)32-21-16-20-22(38-3)17-31(36,33(37,29(32)34)28(40-5)27(30)32)25(21)26(20)41-24(35)13-12-19-10-8-7-9-11-19/h7-13,20-23,25-29,36-37H,6,14-18H2,1-5H3/b13-12-/t20-,21-,22+,23+,25-,26+,27-,28+,29+,30+,31-,32+,33-/m1/s1

InChI Key

SJZWBVMZCIGKBJ-PNVGCUJTSA-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
Delphinium verdunense	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.24	ChemAxon
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.36 m³·mol⁻¹	ChemAxon
Polarizability	60.66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

101713174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate (NP0330997)

MOL for NP0330997 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate)

3D MOL for NP0330997 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate)

3D SDF for NP0330997 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate)

3D-SDF for NP0330997 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate)

PDB for NP0330997 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate)

3D PDB for NP0330997 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate)

SMILES for NP0330997 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate)

INCHI for NP0330997 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate)

Structure for NP0330997 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate)

3D Structure for NP0330997 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl (2z)-3-phenylprop-2-enoate)