NP-MRD: Showing NP-Card for (2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid (NP0210509)

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Record Information

Version

2.0

Created at

2022-09-05 08:21:19 UTC

Updated at

2022-09-05 08:21:20 UTC

NP-MRD ID

NP0210509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid

Description

(2Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-{9H-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]Henicosa-9,19-dien-15-yl]hex-2-enoic acid belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. (2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid is found in Acanthostrongylophora ingens. Based on a literature review very few articles have been published on (2Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-{9H-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]Henicosa-9,19-dien-15-yl]hex-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210212D          

 44 50  0  0  1  0            999 V2000
    6.6960   -1.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100   -0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7343   -0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3382   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8970    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052210212D          

 44 50  0  0  1  0            999 V2000
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    5.7343   -0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    1.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332    0.8532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117    1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -1.7515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6076   -2.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -3.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -3.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -4.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -5.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -5.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -4.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -0.7887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6007   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -0.9306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  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
 17 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 35 40  2  0  0  0  0
 32 40  1  0  0  0  0
 41 27  1  6  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 15 43  1  0  0  0  0
 24 44  1  0  0  0  0
 44  9  1  1  0  0  0
 13 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)\C=C/CCCN1[C@@H]2[C@@]3(CC1=O)CN1CC[C@H]3C(=C[C@@]2(O)CC\C=C/CCCC1)C1=NC=CC2=C1NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H42N4O4/c41-30-23-35-24-39-19-10-4-2-1-3-9-17-36(44,34(35)40(30)20-11-5-6-14-31(42)43)22-27(28(35)16-21-39)32-33-26(15-18-37-32)25-12-7-8-13-29(25)38-33/h1,3,6-8,12-15,18,22,28,34,38,44H,2,4-5,9-11,16-17,19-21,23-24H2,(H,42,43)/b3-1-,14-6-/t28-,34+,35-,36-/m0/s1

> <INCHI_KEY>
XYVSFWIZDFYJPS-YCLMMPFWSA-N

> <FORMULA>
C36H42N4O4

> <MOLECULAR_WEIGHT>
594.756

> <EXACT_MASS>
594.320605848

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
67.13560007323602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-{9H-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1^{4,18}.0^{14,18}]henicosa-9,19-dien-15-yl]hex-2-enoic acid

> <JCHEM_LOGP>
1.4176016562959846

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.051364130995104

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7436680780424556

> <JCHEM_PKA_STRONGEST_BASIC>
9.854935129041351

> <JCHEM_POLAR_SURFACE_AREA>
109.75999999999999

> <JCHEM_REFRACTIVITY>
173.05729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-{9H-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1^{4,18}.0^{14,18}]henicosa-9,19-dien-15-yl]hex-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      12.499  -2.130   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.032  -1.662   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.893  -2.698   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.704  -0.157   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.237   0.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.098  -0.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.631  -0.257   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.492  -1.294   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.025  -0.825   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.541   0.637   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.440   1.887   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.387   0.831   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.533  -0.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.686   0.694   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.435   1.593   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.539   2.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.009   3.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.524   2.832   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.737   1.883   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.371   0.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.280  -1.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.485  -2.376   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.168  -3.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.631  -3.270   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.001  -4.764   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.227  -3.903   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.024  -3.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.427  -3.638   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.678  -2.740   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.081  -3.373   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.234  -4.906   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.984  -5.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.580  -5.171   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -0.544  -6.310   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.307  -7.647   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.823  -9.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.848 -10.259   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.356  -9.947   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.839  -8.485   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.815  -7.335   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.129  -1.472   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.121  -0.574   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.968   0.959   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.784  -1.737   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   41   44                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   44                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   32                                                  
CONECT   41   27   13   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   15                                                       
CONECT   44   24    9   13                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2Z)-6-[(1R,9Z,13S,14R,18R)-13-Hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1,.0,]henicosa-9,19-dien-15-yl]hex-2-enoate	Generator

Chemical Formula

C₃₆H₄₂N₄O₄

Average Mass

594.7560 Da

Monoisotopic Mass

594.32061 Da

IUPAC Name

(2Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-{9H-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1^{4,18}.0^{14,18}]henicosa-9,19-dien-15-yl]hex-2-enoic acid

Traditional Name

(2Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-{9H-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1^{4,18}.0^{14,18}]henicosa-9,19-dien-15-yl]hex-2-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)\C=C/CCCN1[C@@H]2[C@@]3(CC1=O)CN1CC[C@H]3C(=C[C@@]2(O)CC\C=C/CCCC1)C1=NC=CC2=C1NC1=C2C=CC=C1

InChI Identifier

InChI=1S/C36H42N4O4/c41-30-23-35-24-39-19-10-4-2-1-3-9-17-36(44,34(35)40(30)20-11-5-6-14-31(42)43)22-27(28(35)16-21-39)32-33-26(15-18-37-32)25-12-7-8-13-29(25)38-33/h1,3,6-8,12-15,18,22,28,34,38,44H,2,4-5,9-11,16-17,19-21,23-24H2,(H,42,43)/b3-1-,14-6-/t28-,34+,35-,36-/m0/s1

InChI Key

XYVSFWIZDFYJPS-YCLMMPFWSA-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
Acanthostrongylophora ingens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Macrolactam
Pyridoindole
Azaspirodecane
Indole or derivatives
Indole
Medium-chain fatty acid
Amino fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
N-alkylpyrrolidine
Fatty acyl
Unsaturated fatty acid
Pyridine
2-pyrrolidone
Pyrrolidone
Benzenoid
Piperidine
Fatty acid
Tertiary carboxylic acid amide
Heteroaromatic compound
Tertiary alcohol
Pyrrolidine
Pyrrole
Amino acid
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Lactam
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Alcohol
Amine
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	1.42	ChemAxon
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.06 m³·mol⁻¹	ChemAxon
Polarizability	67.14 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

32674970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90683389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid (NP0210509)

MOL for NP0210509 ((2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid)

3D MOL for NP0210509 ((2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid)

3D SDF for NP0210509 ((2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid)

3D-SDF for NP0210509 ((2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid)

PDB for NP0210509 ((2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid)

3D PDB for NP0210509 ((2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid)

SMILES for NP0210509 ((2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid)

INCHI for NP0210509 ((2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid)

Structure for NP0210509 ((2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid)

3D Structure for NP0210509 ((2z)-6-[(1r,9z,13s,14r,18r)-13-hydroxy-16-oxo-19-{9h-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1⁴,¹⁸.0¹⁴,¹⁸]henicosa-9,19-dien-15-yl]hex-2-enoic acid)