NP-MRD: Showing NP-Card for (10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate (NP0217661)

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Record Information

Version

2.0

Created at

2022-09-05 18:04:51 UTC

Updated at

2022-09-05 18:04:51 UTC

NP-MRD ID

NP0217661

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate

Description

Lyconesidine C belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate is found in Huperzia miyoshiana and Selaginella delicatula. Based on a literature review very few articles have been published on Lyconesidine C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052220042D          

 36 40  0  0  1  0            999 V2000
   -0.5814   -7.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -7.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -6.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -4.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -2.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -1.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8741   -1.0885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4126   -1.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    0.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.2234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6282   -5.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -6.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -6.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -7.4503    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 12 32  1  0  0  0  0
 23 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv1652309052220042D          

 36 40  0  0  1  0            999 V2000
   -0.5814   -7.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251   -7.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -6.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -4.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -2.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -1.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8741   -1.0885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4126   -1.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    0.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.2234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6282   -5.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -6.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -6.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -7.4503    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 12 32  1  0  0  0  0
 23 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(=O)O[C@@H]2[C@@H](OC(C)=O)C3CC(C)CC45C3CCCN4CCC[C@H]25)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO6/c1-18-15-21-22-7-5-13-30-14-6-8-23(29(22,30)17-18)28(27(21)35-19(2)31)36-26(32)12-10-20-9-11-24(33-3)25(16-20)34-4/h9-12,16,18,21-23,27-28H,5-8,13-15,17H2,1-4H3/b12-10+/t18?,21?,22?,23-,27+,28+,29?/m1/s1

> <INCHI_KEY>
YXTDBFCJIWOCAS-JEUXHMQXSA-N

> <FORMULA>
C29H39NO6

> <MOLECULAR_WEIGHT>
497.632

> <EXACT_MASS>
497.27773798

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.7791690016178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11S,12S)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
4.392430487333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.523386897045757

> <JCHEM_POLAR_SURFACE_AREA>
74.30000000000001

> <JCHEM_REFRACTIVITY>
136.64229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11S,12S)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -1.085 -14.652   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.234 -13.857   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.204 -12.317   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.523 -11.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.494  -9.982   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.146  -9.238   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.117  -7.698   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.231  -6.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.260  -5.414   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.608  -4.669   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.059  -4.618   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.030  -3.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.632  -2.032   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.637  -3.129   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.985  -2.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.304  -3.179   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.014  -0.845   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.347  -0.794   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.196  -2.417   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.393  -2.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.586  -4.197   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.140  -1.912   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.320  -0.744   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.028   0.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.057   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.262   2.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.610   1.591   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.639   0.051   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.987  -0.694   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.016  -2.233   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.697  -3.028   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.349  -2.284   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.173 -10.033   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.144 -11.572   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.462 -12.367   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.433 -13.907   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28   32                                             
CONECT   24   23   18   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   12   23                                                  
CONECT   33    6   34                                                       
CONECT   34   33    3   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₉NO₆

Average Mass

497.6320 Da

Monoisotopic Mass

497.27774 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C(=O)O[C@@H]2[C@@H](OC(C)=O)C3CC(C)CC45C3CCCN4CCC[C@H]25)C=C1OC

InChI Identifier

InChI=1S/C29H39NO6/c1-18-15-21-22-7-5-13-30-14-6-8-23(29(22,30)17-18)28(27(21)35-19(2)31)36-26(32)12-10-20-9-11-24(33-3)25(16-20)34-4/h9-12,16,18,21-23,27-28H,5-8,13-15,17H2,1-4H3/b12-10+/t18?,21?,22?,23-,27+,28+,29?/m1/s1

InChI Key

YXTDBFCJIWOCAS-JEUXHMQXSA-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
Huperzia miyoshiana	LOTUS Database	35616633
Selaginella delicatula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Quinolidine
Quinolizidine
Azaspirodecane
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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

C00028508

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

101180879

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate (NP0217661)

MOL for NP0217661 ((10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0217661 ((10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0217661 ((10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0217661 ((10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

PDB for NP0217661 ((10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0217661 ((10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0217661 ((10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0217661 ((10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

Structure for NP0217661 ((10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0217661 ((10s,11s,12s)-12-(acetyloxy)-15-methyl-6-azatetracyclo[8.6.0.0¹,⁶.0²,¹³]hexadecan-11-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)