NP-MRD: Showing NP-Card for 1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone (NP0184611)

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Record Information

Version

2.0

Created at

2022-09-03 23:46:31 UTC

Updated at

2022-09-03 23:46:32 UTC

NP-MRD ID

NP0184611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone

Description

AC1LBCHW belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. 1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone is found in Rhazya stricta. AC1LBCHW is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501402D          

 24 28  0  0  0  0            999 V2000
    1.0482    1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    2.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.5302    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  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 18 23  1  0  0  0  0
 10 24  1  0  0  0  0
  3 24  1  0  0  0  0
  7 24  1  0  0  0  0
M  END

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
   -3.5458   -2.0953    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -1.5695   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -0.4658    0.3567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6599    0.6190    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    1.3719   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    2.0273   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832    1.0022   -1.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    1.5296   -2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567    1.5475   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.3170   -0.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5181   -0.7340   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.7152   -1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -2.5532   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -2.4343   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809   -1.4406   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -0.5830   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.5109    0.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    1.3024    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    2.3931    2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    1.0928    1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    0.5502    0.8785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5028   -0.7276    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.9180    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -0.0540   -0.7925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7734   -3.1929    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -1.5993    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -1.8520    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -1.2394   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -2.4367   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    1.3657    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    0.1721    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    0.7189   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    2.1162    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    2.6900   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    2.6592   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.8384   -3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    2.5369   -2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    1.4654   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    2.4719   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -1.8583   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -3.3224   -2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -3.1141   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -1.3245    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    3.3554    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    2.4977    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    2.2705    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.4541    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -0.6984    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -1.5526    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -0.4531    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -2.0234    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.9188   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 21  1  0
 21 22  1  0
 22 23  1  0
 21 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 10 24  1  0
 23  3  1  0
 11 16  1  0
 24  3  1  0
 24  7  1  0
 11 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 21 47  1  1
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 15 43  1  0
 14 42  1  0
 13 41  1  0
 12 40  1  0
 24 52  1  6
M  END


  Mrv1533004201501402D          

 24 28  0  0  0  0            999 V2000
    1.0482    1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8416    2.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.5302    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  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 18 23  1  0  0  0  0
 10 24  1  0  0  0  0
  3 24  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC12CCCN3CCC4(C(CC1)N(C(C)=O)C1=CC=CC=C41)C23

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O/c1-3-20-10-6-13-22-14-12-21(19(20)22)16-7-4-5-8-17(16)23(15(2)24)18(21)9-11-20/h4-5,7-8,18-19H,3,6,9-14H2,1-2H3

> <INCHI_KEY>
GAVJVWWZBPAPEL-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O

> <MOLECULAR_WEIGHT>
324.468

> <EXACT_MASS>
324.22016353

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75246723856779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethan-1-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.940805324333333

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.173175652568377

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
95.80860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       1.957   2.472   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.714   0.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.910  -0.019   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.472  -0.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.229  -2.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.425  -3.061   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.863  -2.510   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.672  -2.928   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.512  -1.637   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.544  -0.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.786   1.082   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.591   2.052   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.152   1.502   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.308   1.321   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.008   2.692   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.171   3.985   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.546   2.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.005  -0.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.493  -0.452   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.890  -1.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.799  -3.028   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.312  -2.628   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.915  -1.140   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.106  -0.990   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13   24                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23   24                                             
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3                                                       
CONECT   14   11   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   10   18                                                  
CONECT   24   10    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈N₂O

Average Mass

324.4680 Da

Monoisotopic Mass

324.22016 Da

IUPAC Name

1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethan-1-one

Traditional Name

1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone

CAS Registry Number

Not Available

SMILES

CCC12CCCN3CCC4(C(CC1)N(C(C)=O)C1=CC=CC=C41)C23

InChI Identifier

InChI=1S/C21H28N2O/c1-3-20-10-6-13-22-14-12-21(19(20)22)16-7-4-5-8-17(16)23(15(2)24)18(21)9-11-20/h4-5,7-8,18-19H,3,6,9-14H2,1-2H3

InChI Key

GAVJVWWZBPAPEL-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
Rhazya stricta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidospermatan-type alkaloids

Sub Class

Not Available

Direct Parent

Aspidospermatan-type alkaloids

Alternative Parents

Substituents

Aspidosperma alkaloid
Plumeran-type alkaloid
Carbazole
Quinolidine
Indole or derivatives
Indolizidine
Aralkylamine
Piperidine
Benzenoid
N-alkylpyrrolidine
Acetamide
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	3.5	ALOGPS
logP	2.94	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.81 m³·mol⁻¹	ChemAxon
Polarizability	37.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

580310

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone (NP0184611)

MOL for NP0184611 (1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone)

3D MOL for NP0184611 (1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone)

3D SDF for NP0184611 (1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone)

3D-SDF for NP0184611 (1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone)

PDB for NP0184611 (1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone)

3D PDB for NP0184611 (1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone)

SMILES for NP0184611 (1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone)

INCHI for NP0184611 (1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone)

Structure for NP0184611 (1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone)

3D Structure for NP0184611 (1-{12-ethyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6-trien-8-yl}ethanone)