NP-MRD: Showing NP-Card for (2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal (NP0320711)

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Record Information

Version

2.0

Created at

2022-09-11 22:31:31 UTC

Updated at

2022-09-11 22:31:32 UTC

NP-MRD ID

NP0320711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal

Description

17-O-methylakagerine belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. (2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal is found in Strychnos decussata and Strychnos elaeocarpa. (2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal was first documented in 2003 (PMID: 14559288). Based on a literature review very few articles have been published on 17-o-methylakagerine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122200312D          

 25 28  0  0  1  0            999 V2000
   -0.3962    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -2.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.7030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9357    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.5235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4183    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -1.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6047   -1.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -2.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    1.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  3  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
  6 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.3871   -1.4836    2.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -1.0222    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853   -0.4350    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    0.0600   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    0.6109   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -0.2546    0.3892 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2454   -0.9882   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -1.3973   -0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0028   -0.2332   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.5029    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    0.6678    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    0.9826    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086    2.3087    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    3.2845    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    2.9623    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    1.6606    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    1.0898   -0.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    1.7204   -0.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4754    3.0692   -0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    3.6146   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    1.1421    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.9363    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -2.5467   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -2.3505   -1.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -3.5566   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409   -2.3627    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -1.8500    3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.6630    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -1.1359    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -0.0875   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -0.8302    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -0.5405   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -1.9621   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -1.9332    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    0.1836    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    2.5950    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919    4.3543    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    3.7355    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    1.3641   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    3.2477   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    3.4498   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    4.7157   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    1.7889    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.3484    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -2.4355    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923   -2.0676    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -2.0375   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -3.6282   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -3.6485   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -4.4755   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -3.5916   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 21  1  0
 21  6  1  0
  6  7  1  0
  7  8  1  0
  8 24  1  0
 24 25  1  0
 24 23  1  0
 23 22  1  0
 22 10  1  0
 10  9  2  0
  9 17  1  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
  6  3  1  0
  3  2  2  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
 17 18  1  0
 11 16  1  0
  9  8  1  0
 11 10  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 18 39  1  6
 21 43  1  0
 21 44  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  1
 25 49  1  0
 25 50  1  0
 25 51  1  0
 23 47  1  0
 23 48  1  0
 22 45  1  0
 22 46  1  0
 15 38  1  0
 14 37  1  0
 13 36  1  0
 12 35  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 30  1  0
M  END


  Mrv1652309122200312D          

 25 28  0  0  1  0            999 V2000
   -0.3962    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -2.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.7030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9357    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.5235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4183    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599   -0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -1.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6047   -1.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -2.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    1.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  3  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
  6 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@@H](C[C@@H]2N(C)CCC3=C2N1C1=CC=CC=C31)C(=C/C)\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O2/c1-4-14(13-24)15-11-19-21-17(9-10-22(19)2)16-7-5-6-8-18(16)23(21)20(12-15)25-3/h4-8,13,15,19-20H,9-12H2,1-3H3/b14-4-/t15-,19+,20+/m1/s1

> <INCHI_KEY>
SILDJCOKNNOTCC-RLWVPSLYSA-N

> <FORMULA>
C21H26N2O2

> <MOLECULAR_WEIGHT>
338.451

> <EXACT_MASS>
338.199428085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.293926762981556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[(5S,7R,9S)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0^{5,17}.0^{11,16}]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal

> <JCHEM_LOGP>
3.2479769573333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.6136339537748015

> <JCHEM_POLAR_SURFACE_AREA>
34.47

> <JCHEM_REFRACTIVITY>
101.41569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(5S,7R,9S)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0^{5,17}.0^{11,16}]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$

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      -0.740   0.787   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.085  -0.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.041  -1.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.305  -3.264   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.822  -4.314   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.514  -1.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.747   0.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.082   0.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.514   0.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.775   1.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.006   0.369   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.517   0.664   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.528  -0.498   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.027  -1.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.516  -2.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.505  -1.087   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.965  -1.061   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.095  -2.332   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.862  -3.667   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.089  -4.999   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.559  -2.443   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.641   2.829   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.245   3.480   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.983   2.596   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.596   3.265   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    9   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18    6                                                       
CONECT   22   10   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    8   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆N₂O₂

Average Mass

338.4510 Da

Monoisotopic Mass

338.19943 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@@H](C[C@@H]2N(C)CCC3=C2N1C1=CC=CC=C31)C(=C/C)\C=O

InChI Identifier

InChI=1S/C21H26N2O2/c1-4-14(13-24)15-11-19-21-17(9-10-22(19)2)16-7-5-6-8-18(16)23(21)20(12-15)25-3/h4-8,13,15,19-20H,9-12H2,1-3H3/b14-4-/t15-,19+,20+/m1/s1

InChI Key

SILDJCOKNNOTCC-RLWVPSLYSA-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
Strychnos decussata	LOTUS Database	35616633
Strychnos elaeocarpa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
3-alkylindole
Pyrroloazepine
Indole
Azepine
Aralkylamine
Benzenoid
Alpha,beta-unsaturated aldehyde
Enal
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organonitrogen compound
Aldehyde
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Organooxygen 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

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

9155873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10980672

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Thongphasuk P, Suttisri R, Bavovada R, Verpoorte R: Alkaloids and a pimarane diterpenoid from Strychnos vanprukii. Phytochemistry. 2003 Oct;64(4):897-901. doi: 10.1016/s0031-9422(03)00508-9. [PubMed:14559288 ]
LOTUS database [Link]

Showing NP-Card for (2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal (NP0320711)

MOL for NP0320711 ((2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal)

3D MOL for NP0320711 ((2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal)

3D SDF for NP0320711 ((2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal)

3D-SDF for NP0320711 ((2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal)

PDB for NP0320711 ((2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal)

3D PDB for NP0320711 ((2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal)

SMILES for NP0320711 ((2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal)

INCHI for NP0320711 ((2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal)

Structure for NP0320711 ((2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal)

3D Structure for NP0320711 ((2e)-2-[(5s,7r,9s)-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.0⁵,¹⁷.0¹¹,¹⁶]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal)