NP-MRD: Showing NP-Card for 17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde (NP0321300)

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Record Information

Version

2.0

Created at

2022-09-11 23:26:21 UTC

Updated at

2022-09-11 23:26:21 UTC

NP-MRD ID

NP0321300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde

Description

17-Methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. 17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde is found in Nauclea officinalis and Sarcocephalus latifolius. Based on a literature review very few articles have been published on 17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201262D          

 25 29  0  0  0  0            999 V2000
    7.2829    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -0.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    1.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166    2.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    0.8826    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END

     RDKit          3D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -5.5891    1.1487    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    0.5677   -0.6446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1327    1.6042   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    1.7788   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    0.8644   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    1.0297   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.1068   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.9716    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -1.1597    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.1848    1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -0.2547   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439   -0.4394   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -1.5917    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306   -1.6632    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.9821    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -1.7833    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.5856    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.3630   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    1.3006   -0.8538 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    1.0182   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    1.6954   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    1.1406   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415   -0.0474    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   -0.6798    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.1539    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849    0.5176    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514    1.1917    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926    2.1533    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4909    0.0155   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    2.6427   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593    1.9126   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -2.3671    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -2.9865    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -2.0460    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.7610    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -2.6693    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    2.1505   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    2.6300   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094    1.6238   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687   -0.5137    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -1.6154    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12  2  1  0
 11  5  1  0
 18  7  1  0
 25 20  1  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  4 30  1  0
  6 31  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 13 32  1  0
M  END


  Mrv1652309122201262D          

 25 29  0  0  0  0            999 V2000
    7.2829    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -0.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    1.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166    2.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    0.8826    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC=C2C=C3N(CCC4=C3NC3=CC=CC=C43)C(=O)C2=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O3/c1-11-15(9-23)18-12(10-25-11)8-17-19-14(6-7-22(17)20(18)24)13-4-2-3-5-16(13)21-19/h2-5,8-11,21H,6-7H2,1H3

> <INCHI_KEY>
NUEMHBSQEQAODX-UHFFFAOYSA-N

> <FORMULA>
C20H16N2O3

> <MOLECULAR_WEIGHT>
332.359

> <EXACT_MASS>
332.116092383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.95002598801592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde

> <JCHEM_LOGP>
0.8298200423333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.762537963708606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6594788759572716

> <JCHEM_POLAR_SURFACE_AREA>
62.4

> <JCHEM_REFRACTIVITY>
95.91780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde

> <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      13.595   1.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.082   1.057   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.574  -0.397   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.061  -0.684   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.056   0.483   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.543   0.196   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.538   1.363   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.046   2.817   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.559   3.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.067   4.557   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.564   1.937   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.077   2.224   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.585   3.678   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.098   3.965   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.041   3.984   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.527   3.697   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.019   2.243   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.025   1.076   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.225  -0.240   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.726   0.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.461  -0.765   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.068  -0.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.059   1.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.206   2.305   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.599   1.648   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    8   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17    7   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   17   20                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆N₂O₃

Average Mass

332.3590 Da

Monoisotopic Mass

332.11609 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC=C2C=C3N(CCC4=C3NC3=CC=CC=C43)C(=O)C2=C1C=O

InChI Identifier

InChI=1S/C20H16N2O3/c1-11-15(9-23)18-12(10-25-11)8-17-19-14(6-7-22(17)20(18)24)13-4-2-3-5-16(13)21-19/h2-5,8-11,21H,6-7H2,1H3

InChI Key

NUEMHBSQEQAODX-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
Nauclea officinalis	LOTUS Database	35616633
Sarcocephalus latifolius	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
Pyranopyridine
3-alkylindole
Indole
Pyridinone
Pyridine
Benzenoid
Pyrrole
Heteroaromatic compound
Lactam
Oxacycle
Azacycle
Aldehyde
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
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

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

4478208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320034

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde (NP0321300)

MOL for NP0321300 (17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde)

3D MOL for NP0321300 (17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde)

3D SDF for NP0321300 (17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde)

3D-SDF for NP0321300 (17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde)

PDB for NP0321300 (17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde)

3D PDB for NP0321300 (17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde)

SMILES for NP0321300 (17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde)

INCHI for NP0321300 (17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde)

Structure for NP0321300 (17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde)

3D Structure for NP0321300 (17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde)