NP-MRD: Showing NP-Card for 5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol (NP0160149)

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Record Information

Version

2.0

Created at

2022-09-02 18:02:16 UTC

Updated at

2022-09-02 18:02:16 UTC

NP-MRD ID

NP0160149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol

Description

CHEMBL3581897 belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond. 5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol is found in Tabernaemontana corymbosa. Based on a literature review very few articles have been published on CHEMBL3581897.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220022D          

 29 34  0  0  1  0            999 V2000
   -1.5255    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.2572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0276    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    0.9836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4695    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.7373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4395    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884    1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464    1.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.6477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669   -0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
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  7  8  1  1  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 23 24  1  0  0  0  0
  8 24  2  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
  5 28  1  0  0  0  0
 29 27  1  1  0  0  0
  3 29  1  0  0  0  0
  7 29  1  0  0  0  0
M  END

     RDKit          2D

 60 65  0  0  0  0  0  0  0  0999 V2000
   -1.9516    6.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    5.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    5.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    3.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28  5  1  0
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 18 13  1  0
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 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
M  END


  Mrv1652309022220022D          

 29 34  0  0  1  0            999 V2000
   -1.5255    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.2572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0276    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    0.9836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4695    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.7373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4395    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884    1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464    1.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.6477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669   -0.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6945   -1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0666   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5  4  1  1  0  0  0
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  7  8  1  1  0  0  0
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 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
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  5 28  1  0  0  0  0
 29 27  1  1  0  0  0
  3 29  1  0  0  0  0
  7 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC1=C3NC2=CC(C3CCC(O)=N3)=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O2/c1-3-14-8-13-9-18-23-15(6-7-27(12-13)24(14)18)16-11-21(29-2)17(10-20(16)26-23)19-4-5-22(28)25-19/h10-11,13-14,18-19,24,26H,3-9,12H2,1-2H3,(H,25,28)/t13-,14-,18-,19?,24-/m0/s1

> <INCHI_KEY>
RRTXJXHCVJRGEW-NOORGGLASA-N

> <FORMULA>
C24H31N3O2

> <MOLECULAR_WEIGHT>
393.531

> <EXACT_MASS>
393.24162725

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.178376595026975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-6-yl]-3,4-dihydro-2H-pyrrol-5-ol

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
0.9291472446144198

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.00426587035586

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6844212339180356

> <JCHEM_PKA_STRONGEST_BASIC>
8.947521434592211

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
114.57689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3H-pyrrol-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.848   0.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.414  -0.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.210   0.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.052   2.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.627   1.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.743   2.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.950   1.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.554   0.981   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.565   2.143   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.982   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.378   2.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.639   1.306   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.035   1.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.330   3.468   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.858   3.655   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.508   2.259   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.020   1.964   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      12.382   1.209   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.504  -0.228   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.765  -1.112   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.630  -2.646   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.108  -0.878   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.847   0.006   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.346  -0.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.655  -1.786   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.129  -2.236   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.991  -1.122   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.481   0.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.397   0.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   13                                                       
CONECT   19   12   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   10   24                                                  
CONECT   24   23    8   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27    5                                                       
CONECT   29   27    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₁N₃O₂

Average Mass

393.5310 Da

Monoisotopic Mass

393.24163 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC1=C3NC2=CC(C3CCC(O)=N3)=C(OC)C=C12

InChI Identifier

InChI=1S/C24H31N3O2/c1-3-14-8-13-9-18-23-15(6-7-27(12-13)24(14)18)16-11-21(29-2)17(10-20(16)26-23)19-4-5-22(28)25-19/h10-11,13-14,18-19,24,26H,3-9,12H2,1-2H3,(H,25,28)/t13-,14-,18-,19?,24-/m0/s1

InChI Key

RRTXJXHCVJRGEW-NOORGGLASA-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
Tabernaemontana corymbosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ibogan-type alkaloids

Sub Class

Not Available

Direct Parent

Ibogan-type alkaloids

Alternative Parents

Substituents

Ibogan skeleton
Catharanthine skeleton
2-phenylpyrrolidine
3-alkylindole
Pyrroloazepine
Indole
Indole or derivatives
Anisole
Alkyl aryl ether
Azepine
Aralkylamine
Benzenoid
Piperidine
Pyrrolidone
2-pyrrolidone
Heteroaromatic compound
Pyrrole
Pyrrolidine
Secondary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Lactam
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Amine
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen 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
logP	3.79	ALOGPS
logS	-4.8	ALOGPS

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

58859467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122179178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol (NP0160149)

MOL for NP0160149 (5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol)

3D MOL for NP0160149 (5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol)

3D SDF for NP0160149 (5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol)

3D-SDF for NP0160149 (5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol)

PDB for NP0160149 (5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol)

3D PDB for NP0160149 (5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol)

SMILES for NP0160149 (5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol)

INCHI for NP0160149 (5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol)

Structure for NP0160149 (5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol)

3D Structure for NP0160149 (5-[(1r,15s,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-6-yl]-4,5-dihydro-3h-pyrrol-2-ol)