NP-MRD: Showing NP-Card for Hyrtiomanzamine (NP0069971)

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Record Information

Version

2.0

Created at

2022-04-28 15:15:39 UTC

Updated at

2022-04-28 15:15:39 UTC

NP-MRD ID

NP0069971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hyrtiomanzamine

Description

Hyrtiomanzamine 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. Hyrtiomanzamine is found in Hyrtios erecta. Hyrtiomanzamine was first documented in 2015 (PMID: 25707318). Based on a literature review very few articles have been published on Hyrtiomanzamine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217152D          

 25 28  0  0  0  0            999 V2000
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.6012    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    2.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    2.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    3.6214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    4.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  CHG  1  17   1
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -4.1788    1.3523    2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    1.8483    0.7433 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.4979   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -0.4101   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.5223    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.2820    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    0.2801   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.2961   -1.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    2.0649   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    1.8166   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.7856   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.0128    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -0.9150    1.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -0.7971    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248   -1.4762    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -1.1373    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155   -0.0835    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544    0.2629    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    0.6025    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.2631    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288   -1.2620   -1.4976 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.8256   -2.3854   -1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.8647   -1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    0.2249   -1.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    0.9498   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.3025    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870    1.4996    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    2.0187    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.8902   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    2.4178   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.6643    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -2.2966    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688   -1.7042    2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478   -0.1627    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684    1.4121   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -3.3052   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -2.1334   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -2.5014   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585   -1.3568   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272    2.0068   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049    1.0152   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603    0.4395   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 20  2  0
 20 19  1  0
 19 17  2  0
 17 18  1  0
 17 16  1  0
 16 15  2  0
  4 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24  3  1  0
 12  7  1  0
 15 14  1  0
 20 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 19 35  1  0
 18 34  1  0
 16 33  1  0
 15 32  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
M  CHG  1  21   1
M  END


  Mrv1652304282217152D          

 25 28  0  0  0  0            999 V2000
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.6012    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    2.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    2.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    3.6214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    4.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
NP0069971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC1=C(C(=O)C2=NC=CC3=C2NC2=C3C=C(O)C=C2)[N+](C)=CN1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N4O2S/c1-21-9-22(2)18(25-3)16(21)17(24)15-14-11(6-7-19-15)12-8-10(23)4-5-13(12)20-14/h4-9H,1-3H3,(H-,19,20,23,24)/p+1

> <INCHI_KEY>
QSWHIHLZZKUSRP-UHFFFAOYSA-O

> <FORMULA>
C18H17N4O2S

> <MOLECULAR_WEIGHT>
353.42

> <EXACT_MASS>
353.106673398

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64549090540575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{6-hydroxy-9H-pyrido[3,4-b]indole-1-carbonyl}-1,3-dimethyl-5-(methylsulfanyl)-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.3907617028050783

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.312139511580408

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.037513568029386

> <JCHEM_PKA_STRONGEST_BASIC>
2.107882544968429

> <JCHEM_POLAR_SURFACE_AREA>
74.79

> <JCHEM_REFRACTIVITY>
98.18409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{6-hydroxy-9H-pyrido[3,4-b]indole-1-carbonyl}-1,3-dimethyl-4-(methylsulfanyl)imidazol-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.610   2.820   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.173   1.090   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.382   3.699   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.412   4.844   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.124   4.019   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.269   2.989   0.000  0.00  0.00           N+1
HETATM   18  C   UNK     0      -3.603   3.759   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.282   5.265   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.751   5.426   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      -0.981   6.760   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      -1.751   8.094   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.313   6.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.108   1.457   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.947  -1.519   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19                                                            
CONECT   24   17                                                            
CONECT   25    2                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₇N₄O₂S

Average Mass

353.4200 Da

Monoisotopic Mass

353.10667 Da

IUPAC Name

4-{6-hydroxy-9H-pyrido[3,4-b]indole-1-carbonyl}-1,3-dimethyl-5-(methylsulfanyl)-1H-imidazol-3-ium

Traditional Name

5-{6-hydroxy-9H-pyrido[3,4-b]indole-1-carbonyl}-1,3-dimethyl-4-(methylsulfanyl)imidazol-1-ium

CAS Registry Number

Not Available

SMILES

CSC1=C(C(=O)C2=NC=CC3=C2NC2=C3C=C(O)C=C2)[N+](C)=CN1C

InChI Identifier

InChI=1S/C18H16N4O2S/c1-21-9-22(2)18(25-3)16(21)17(24)15-14-11(6-7-19-15)12-8-10(23)4-5-13(12)20-14/h4-9H,1-3H3,(H-,19,20,23,24)/p+1

InChI Key

QSWHIHLZZKUSRP-UHFFFAOYSA-O

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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hyrtios erectus	-	KNApSAcK

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
Pyridoindole
Hydroxyindole
Pyridine carboxylic acid or derivatives
Indole or derivatives
Indole
Aryl thioether
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Imidazole-4-carbonyl group
Alkylarylthioether
Pyridine
N-substituted imidazole
Vinylogous thioester
Benzenoid
Heteroaromatic compound
Pyrrole
Azole
Imidazole
Vinylogous amide
Ketone
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thioether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic cation
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	-0.48	ALOGPS
logP	-1.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	2.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.79 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.18 m³·mol⁻¹	ChemAxon
Polarizability	37.65 Å³	ChemAxon
Number of Rings	4	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

C00028380

Chemspider ID

8513548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10338089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abdjul DB, Yamazaki H, Ukai K, Namikoshi M: Two new indole derivatives from a marine sponge Ircinia sp. collected at Iriomote Island. J Nat Med. 2015 Jul;69(3):416-20. doi: 10.1007/s11418-015-0891-y. Epub 2015 Feb 24. [PubMed:25707318 ]

Showing NP-Card for Hyrtiomanzamine (NP0069971)

MOL for NP0069971 (Hyrtiomanzamine)

3D MOL for NP0069971 (Hyrtiomanzamine)

3D SDF for NP0069971 (Hyrtiomanzamine)

3D-SDF for NP0069971 (Hyrtiomanzamine)

PDB for NP0069971 (Hyrtiomanzamine)

3D PDB for NP0069971 (Hyrtiomanzamine)

SMILES for NP0069971 (Hyrtiomanzamine)

INCHI for NP0069971 (Hyrtiomanzamine)

Structure for NP0069971 (Hyrtiomanzamine)

3D Structure for NP0069971 (Hyrtiomanzamine)