NP-MRD: Showing NP-Card for [(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid (NP0217379)

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Record Information

Version

2.0

Created at

2022-09-05 17:42:41 UTC

Updated at

2022-09-05 17:42:42 UTC

NP-MRD ID

NP0217379

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid

Description

2-[(14E)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,5,8,10,12,14,16-octaen-4-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. [(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid is found in Strychnos guianensis. 2-[(14E)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,5,8,10,12,14,16-octaen-4-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]Henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515482D          

 47 56  0  0  0  0            999 V2000
    6.2977    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1303    3.7420    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1141    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    4.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    3.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4629    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1767   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 43 44  2  0  0  0  0
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 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  2   5   1  47  -1
M  END

     RDKit          3D

 83 92  0  0  0  0  0  0  0  0999 V2000
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 35 73  1  0
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 37 75  1  0
M  CHG  2   5   1  40  -1
M  END


  Mrv1533004231515482D          

 47 56  0  0  0  0            999 V2000
    6.2977    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    3.7420    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1141    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    4.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    3.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    4.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023    4.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    5.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    5.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    6.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    6.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -2.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -1.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770   -1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788   -0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    0.1330    0.0000 O   0  5  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  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 18  1  0  0  0  0
 11 18  2  0  0  0  0
  9 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 24 41  1  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  2   5   1  47  -1
M  END
> <DATABASE_ID>
NP0217379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C=C2C3=C(C=C[N+]2=C1)C1=C(N3)C=CC=C1OC)C1=CN2C3C(C1O)C1CC4N(CCC34C3=CC=CC=C23)C\C1=C\C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H36N4O4/c1-3-21-18-41-13-11-23-34-28(8-6-10-31(34)47-2)40-36(23)30(41)16-24(21)26-20-43-29-9-5-4-7-27(29)39-12-14-42-19-22(15-33(44)45)25(17-32(39)42)35(37(26)46)38(39)43/h4-11,13,15-16,18,20,25,32,35,37-38,46H,3,12,14,17,19H2,1-2H3,(H,44,45)/b22-15-

> <INCHI_KEY>
BAOFYTRCQGOFJD-JCMHNJIXSA-N

> <FORMULA>
C39H36N4O4

> <MOLECULAR_WEIGHT>
624.741

> <EXACT_MASS>
624.273655655

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
70.05556487900708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(14E)-14-(carboxylatomethylidene)-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-10-yl]-3-ethyl-8-methoxy-12H-5λ⁵-indolo[2,3-a]quinolizin-5-ylium

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.0937074533761244

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.835113800879252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.689384571876926

> <JCHEM_PKA_STRONGEST_BASIC>
9.643690788045976

> <JCHEM_POLAR_SURFACE_AREA>
95.96000000000001

> <JCHEM_REFRACTIVITY>
194.23309999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(14E)-14-(carboxylatomethylidene)-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-10-yl]-3-ethyl-8-methoxy-12H-5λ⁵-indolo[2,3-a]quinolizin-5-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      11.756   4.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.437   3.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.089   4.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.059   6.241   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.710   6.985   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       7.680   8.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.331   9.268   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.013   8.472   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.043   6.933   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.588   6.428   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.659   7.656   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.124   7.787   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.470   9.181   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.351  10.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.885  10.314   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.766  11.577   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.112  12.971   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.539   8.919   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.392   6.189   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.422   4.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.770   3.906   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.801   2.366   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.464   1.569   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.429   0.003   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.797  -0.728   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.250   0.091   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.159   1.627   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.459   2.452   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.775  -0.684   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.057  -1.579   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.126  -2.736   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.919  -3.988   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.604  -4.921   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.315  -3.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.659  -2.370   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.031  -2.490   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.199  -3.786   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.661  -3.714   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.954  -2.346   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.786  -1.049   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.325  -1.122   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.492  -3.565   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.904  -1.955   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.400  -1.592   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.834  -0.115   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.772   1.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.331   0.248   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    8   11                                                  
CONECT   19    9    5   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   25   31   36                                             
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   24   36                                                  
CONECT   42   32   43                                                       
CONECT   43   42   29   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  112    0
END

View in JSmol

Synonyms

Value	Source
2-[(14E)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0,.0,]heptadeca-1,3,5,8,10,12,14,16-octaen-4-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1,.0,.0,.0,]henicosa-2,4,6,9-tetraen-14-ylidene]acetate	Generator
2-[(14E)-10-{5-ethyl-12-methoxy-7,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,8,10,12,14,16-octaen-4-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetate	Generator

Chemical Formula

C₃₉H₃₆N₄O₄

Average Mass

624.7410 Da

Monoisotopic Mass

624.27366 Da

IUPAC Name

2-[(14E)-14-(carboxylatomethylidene)-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-10-yl]-3-ethyl-8-methoxy-12H-5λ⁵-indolo[2,3-a]quinolizin-5-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C(C=C2C3=C(C=C[N+]2=C1)C1=C(N3)C=CC=C1OC)C1=CN2C3C(C1O)C1CC4N(CCC34C3=CC=CC=C23)C\C1=C\C([O-])=O

InChI Identifier

InChI=1S/C39H36N4O4/c1-3-21-18-41-13-11-23-34-28(8-6-10-31(34)47-2)40-36(23)30(41)16-24(21)26-20-43-29-9-5-4-7-27(29)39-12-14-42-19-22(15-33(44)45)25(17-32(39)42)35(37(26)46)38(39)43/h4-11,13,15-16,18,20,25,32,35,37-38,46H,3,12,14,17,19H2,1-2H3,(H,44,45)/b22-15-

InChI Key

BAOFYTRCQGOFJD-JCMHNJIXSA-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 guianensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Hydroxyisoflavonoid
Isoflav-3-enone skeleton
7-hydroxycoumarin
Hydroxycoumarin
2,2-dimethyl-1-benzopyran
Coumarin
Chromane
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	0.91	ALOGPS
logP	0.094	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.96 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	194.23 m³·mol⁻¹	ChemAxon
Polarizability	70.06 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid (NP0217379)

MOL for NP0217379 ([(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

3D MOL for NP0217379 ([(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

3D SDF for NP0217379 ([(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

3D-SDF for NP0217379 ([(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

PDB for NP0217379 ([(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

3D PDB for NP0217379 ([(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

SMILES for NP0217379 ([(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

INCHI for NP0217379 ([(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

Structure for NP0217379 ([(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)

3D Structure for NP0217379 ([(14e)-10-{3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl}-11-hydroxy-8,16-diazahexacyclo[11.5.2.1¹,⁸.0²,⁷.0¹⁶,¹⁹.0¹²,²¹]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid)