NP-MRD: Showing NP-Card for methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate (NP0145549)

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Record Information

Version

2.0

Created at

2022-09-02 00:46:34 UTC

Updated at

2022-09-02 00:46:34 UTC

NP-MRD ID

NP0145549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate

Description

Methyl (2R)-2-[(2S,4R,5E)-5-ethylidene-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1(10),11,13,15-tetraen-4-yl]-2-[(1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]acetate belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group. methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate is found in Kopsia griffithii. Based on a literature review very few articles have been published on methyl (2R)-2-[(2S,4R,5E)-5-ethylidene-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1(10),11,13,15-tetraen-4-yl]-2-[(1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202462D          

 37 43  0  0  1  0            999 V2000
    2.5089   -9.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -9.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -9.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -9.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -8.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339   -8.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859   -8.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310   -7.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -7.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -6.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914   -6.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464   -5.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -5.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435   -6.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6130   -8.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8060   -8.2753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9990   -9.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4092   -7.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6641   -6.5345    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  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  2  0  0  0  0
  9 10  1  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
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  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17  9  1  1  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 20  1  6  0  0  0
 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
 32 37  1  0  0  0  0
M  END

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
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   -6.4870    1.3646   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3079    1.9275   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6721   -3.0271    4.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5378   -2.8975    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -1.3398    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8532    1.9301   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8826    3.0672   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022202462D          

 37 43  0  0  1  0            999 V2000
    2.5089   -9.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -9.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4092   -7.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -7.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -6.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -6.5345    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  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  2  0  0  0  0
  9 10  1  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
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17  9  1  1  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 20  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H]([C@H]1C[C@@H]2N(CCC3=C2NC2=CC=CC=C32)C\C1=C\C)[C@H]1NCCC2=C1NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C31H34N4O2/c1-3-18-17-35-15-13-22-20-9-5-6-10-24(20)33-28(22)26(35)16-23(18)27(31(36)37-2)30-29-21(12-14-32-30)19-8-4-7-11-25(19)34-29/h3-11,23,26-27,30,32-34H,12-17H2,1-2H3/b18-3-/t23-,26-,27+,30+/m0/s1

> <INCHI_KEY>
YONBPFKCTNNLOT-KJXZVAKHSA-N

> <FORMULA>
C31H34N4O2

> <MOLECULAR_WEIGHT>
494.639

> <EXACT_MASS>
494.268176351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.78540687501716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-2-[(1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]acetate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.353388728999999

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.67063606590379

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.06852453597525

> <JCHEM_PKA_STRONGEST_BASIC>
8.35376729267025

> <JCHEM_POLAR_SURFACE_AREA>
73.15

> <JCHEM_REFRACTIVITY>
147.45389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(methyl [(2R,3E,12bS)-3-ethylidene-1H,2H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]((1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)acetate)

> <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       4.683 -18.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.190 -18.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.220 -17.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.726 -17.552   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.757 -16.408   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.263 -16.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.294 -15.584   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.818 -14.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.311 -13.799   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.150 -12.267   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.557 -11.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.033 -10.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.540  -9.856   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.570 -11.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.094 -12.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.588 -12.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.281 -14.943   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.775 -14.623   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.744 -15.767   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.238 -15.447   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.207 -16.592   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.731 -18.056   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.701 -16.271   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.671 -17.416   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.762 -13.983   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.792 -12.838   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.317 -11.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.810 -11.053   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.780 -12.198   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.256 -13.662   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.010 -14.568   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.764 -13.662   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.743 -13.983   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.773 -12.838   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.297 -11.374   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.209 -11.053   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.240 -12.198   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   11                                                  
CONECT   17    9    5   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    3   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   29   32                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R)-2-[(2S,4R,5E)-5-ethylidene-7,17-diazatetracyclo[8.7.0.0,.0,]heptadeca-1(10),11,13,15-tetraen-4-yl]-2-[(1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]acetic acid	Generator

Chemical Formula

C₃₁H₃₄N₄O₂

Average Mass

494.6390 Da

Monoisotopic Mass

494.26818 Da

IUPAC Name

methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-2-[(1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]acetate

Traditional Name

(R)-(methyl [(2R,3E,12bS)-3-ethylidene-1H,2H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]((1R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)acetate)

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H]([C@H]1C[C@@H]2N(CCC3=C2NC2=CC=CC=C32)C\C1=C\C)[C@H]1NCCC2=C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C31H34N4O2/c1-3-18-17-35-15-13-22-20-9-5-6-10-24(20)33-28(22)26(35)16-23(18)27(31(36)37-2)30-29-21(12-14-32-30)19-8-4-7-11-25(19)34-29/h3-11,23,26-27,30,32-34H,12-17H2,1-2H3/b18-3-/t23-,26-,27+,30+/m0/s1

InChI Key

YONBPFKCTNNLOT-KJXZVAKHSA-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
Kopsia griffithii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Corynanthean-type alkaloids

Sub Class

Not Available

Direct Parent

Corynanthean-type alkaloids

Alternative Parents

Substituents

Corynanthean skeleton
Harman
Beta-carboline
Pyridoindole
Indolyl carboxylic acid derivative
Quinolizine
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Piperidine
Benzenoid
Methyl ester
Pyrrole
Heteroaromatic compound
Tertiary amine
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Secondary amine
Organoheterocyclic compound
Carboxylic acid derivative
Secondary aliphatic amine
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organonitrogen 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	4.3	ALOGPS
logP	4.35	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	16.07	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	147.45 m³·mol⁻¹	ChemAxon
Polarizability	54.79 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

8158807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9983217

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate (NP0145549)

MOL for NP0145549 (methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate)

3D MOL for NP0145549 (methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate)

3D SDF for NP0145549 (methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate)

3D-SDF for NP0145549 (methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate)

PDB for NP0145549 (methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate)

3D PDB for NP0145549 (methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate)

SMILES for NP0145549 (methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate)

INCHI for NP0145549 (methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate)

Structure for NP0145549 (methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate)

3D Structure for NP0145549 (methyl (2r)-2-[(2r,3e,12bs)-3-ethylidene-1h,2h,4h,6h,7h,12h,12bh-indolo[2,3-a]quinolizin-2-yl]-2-[(1r)-1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl]acetate)