NP-MRD: Showing NP-Card for Dihydronitidine (NP0066975)

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Record Information

Version

2.0

Created at

2022-04-28 11:11:12 UTC

Updated at

2026-02-18 00:01:54 UTC

NP-MRD ID

NP0066975

Natural Product DOI

https://doi.org/10.57994/7476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydronitidine

Description

Dihydronitidine belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. Dihydronitidine is found in Fagara angolensis, Toddalia asiatica, Toddalia asiatica Lamk. , Zanthoxylum myriacanthum, Zanthoxylum nitidum, Zanthoxylum rhoifolium, Zanthoxylum roifolium and Zanthoxylum tessmannii. Dihydronitidine was first documented in 2020 (PMID: 33001647). Dihydronitidine is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513102D          

 26 30  0  0  0  0            999 V2000
    1.3935   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -2.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379   -3.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9572   -1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622   -2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275   -2.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -0.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -1.1333    0.0000 C   0  0  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  2  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
  7  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
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  9 21  2  0  0  0  0
 13 21  1  0  0  0  0
 10 22  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -5.7531   -0.3617   -1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -0.0627   -0.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.0113   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -0.1990   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -0.1185   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    0.1694    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    0.3845    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    0.3025    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    0.5091    2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    0.8103    3.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    0.1987    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    0.6160    2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    0.7549    2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    0.4786    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    0.6379    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.3847    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912   -0.0322   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -0.2046   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479    0.0470   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -0.0870   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -0.7363   -1.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -1.8422   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.3016   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037   -0.2156   -1.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389    0.2065   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    0.4619    0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501   -0.3244   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -1.3394   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003    0.4104   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -0.4248   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.6118    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.0275    3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481    1.2965    3.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    1.6256    3.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961    0.8377    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    1.0874    3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.9732    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -0.4520   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -1.8381   -3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -2.6845   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -2.3152   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093   -1.1443   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    0.6055   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    1.1287   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -0.6078   -0.8333 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 26  1  0
 26 25  1  0
 25 24  1  0
 24 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
  8  3  1  0
 20 11  1  0
 23  5  1  0
 19 14  1  0
 17 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 25 44  1  0
 25 45  1  0
 18 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
M  END


  Mrv1533004191513102D          

 26 30  0  0  0  0            999 V2000
    1.3935   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -2.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686   -2.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379   -3.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1339   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9572   -1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622   -2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275   -2.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -0.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -1.1333    0.0000 C   0  0  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  2  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
  7  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
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  9 21  2  0  0  0  0
 13 21  1  0  0  0  0
 10 22  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0066975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)C1=CC=C3C=C4OCOC4=CC3=C1N(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-9H,10-11H2,1-3H3

> <INCHI_KEY>
MTVOSXTZNVKGIF-UHFFFAOYSA-N

> <FORMULA>
C21H19NO4

> <MOLECULAR_WEIGHT>
349.386

> <EXACT_MASS>
349.131408096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.521158094847536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16,17-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1,3,8,10,12,14(19),15,17-octaene

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.777110031

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.787367272595352

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
99.3209

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,17-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1,3,8,10,12,14(19),15,17-octaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.601  -3.608   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.703  -4.683   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.186  -4.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.288  -5.342   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.771  -4.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.873  -6.001   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.355  -5.584   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.457  -6.660   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.736  -4.092   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.633  -3.017   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.014  -1.524   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.496  -1.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.599  -2.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.081  -1.766   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.183  -2.842   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.720  -2.743   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.289  -4.174   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.105  -5.157   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.803  -4.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.320  -4.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.218  -3.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.151  -3.433   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.049  -2.358   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.566  -2.774   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.464  -1.699   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.982  -2.116   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    9   13                                                  
CONECT   22   10    5   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Value	Source
56-Dihydronitidine	ChEMBL

Chemical Formula

C₂₁H₁₉NO₄

Average Mass

349.3860 Da

Monoisotopic Mass

349.13141 Da

IUPAC Name

16,17-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1,3,8,10,12,14(19),15,17-octaene

Traditional Name

16,17-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1,3,8,10,12,14(19),15,17-octaene

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)C1=CC=C3C=C4OCOC4=CC3=C1N(C)C2

InChI Identifier

InChI=1S/C21H19NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-9H,10-11H2,1-3H3

InChI Key

MTVOSXTZNVKGIF-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.13, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.77, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Fagara angolensis	Plant	KNApSAcK
Toddalia asiatica		Not Available
Toddalia asiatica	LOTUS Database	35616633
Toddalia asiatica Lamk.	Plant	KNApSAcK
Zanthoxylum myriacanthum	Plant	KNApSAcK
Zanthoxylum nitidum	LOTUS Database	35616633
Zanthoxylum rhoifolium	LOTUS Database	35616633
Zanthoxylum roifolium	Plant	KNApSAcK
Zanthoxylum tessmannii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Naphthalene
Benzodioxole
Anisole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aralkylamine
Alkyl aryl ether
Benzenoid
Tertiary amine
Ether
Acetal
Azacycle
Oxacycle
Amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	4.2	ALOGPS
logP	3.78	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	2.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.32 m³·mol⁻¹	ChemAxon
Polarizability	38.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

99641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1021/acs.jnatprod.0c00564

Showing NP-Card for Dihydronitidine (NP0066975)

MOL for NP0066975 (Dihydronitidine)

3D MOL for NP0066975 (Dihydronitidine)

3D SDF for NP0066975 (Dihydronitidine)

3D-SDF for NP0066975 (Dihydronitidine)

PDB for NP0066975 (Dihydronitidine)

3D PDB for NP0066975 (Dihydronitidine)

SMILES for NP0066975 (Dihydronitidine)

INCHI for NP0066975 (Dihydronitidine)

Structure for NP0066975 (Dihydronitidine)

3D Structure for NP0066975 (Dihydronitidine)