NP-MRD: Showing NP-Card for Wuchuyuamide I (NP0068346)

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Record Information

Version

2.0

Created at

2022-04-28 13:29:32 UTC

Updated at

2026-02-18 20:01:44 UTC

NP-MRD ID

NP0068346

Natural Product DOI

https://doi.org/10.57994/7603

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wuchuyuamide I

Description

3-{2-[(3R)-2,3-dihydroxy-3H-indol-3-yl]ethyl}-1-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Wuchuyuamide I is found in Evodia rutaecarpa . Wuchuyuamide I was first documented in 2014 (PMID: 24384278). Based on a literature review very few articles have been published on 3-{2-[(3R)-2,3-dihydroxy-3H-indol-3-yl]ethyl}-1-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215292D          

 26 29  0  0  1  0            999 V2000
    3.5658    8.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    8.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    7.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    7.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    8.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    6.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    6.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    5.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    5.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    6.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    6.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    4.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3730    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    6.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  6  0  0  0
  7 26  1  0  0  0  0
M  END

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.3114    2.2560    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675    0.9261    0.4768 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    0.5746    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    1.4226    2.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.6425    1.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -1.0983    1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -0.9461    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.3907    0.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9476    1.0667   -0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    1.2223    1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.7185    2.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    1.4581    1.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    0.7719    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295    0.6670   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686   -0.0748   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -0.7432   -1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953   -0.6223   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.1215   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.4840    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -2.6364    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -1.1429   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -2.0178   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789   -1.6571   -2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -0.3971   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    0.4830   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    0.1217   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    2.9000    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    2.7028   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    2.1497    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -2.2062    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -0.6483    2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -1.5439    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.4799    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    1.7211   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304    2.0324    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1698    1.1902    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -0.1340   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574   -1.3196   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -1.1458   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -3.0113   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -2.3450   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585   -0.0717   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    1.4713   -1.0710 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 18  8  1  0
 26 21  1  0
 14 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 12 35  1  0
 17 39  1  0
 16 38  1  0
 15 37  1  0
 14 36  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END


  Mrv1652304282215292D          

 26 29  0  0  1  0            999 V2000
    3.5658    8.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    8.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    7.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    7.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    8.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    6.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    6.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    5.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    5.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    6.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    6.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    4.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3730    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206    6.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  6  0  0  0
  7 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)N(CC[C@]2(O)C(=O)NC3=C2C=CC=C3)C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O4/c1-21-15-9-5-2-6-12(15)16(23)22(18(21)25)11-10-19(26)13-7-3-4-8-14(13)20-17(19)24/h2-9,26H,10-11H2,1H3,(H,20,24)/t19-/m1/s1

> <INCHI_KEY>
FBBSGIRWWJHAEU-LJQANCHMSA-N

> <FORMULA>
C19H17N3O4

> <MOLECULAR_WEIGHT>
351.362

> <EXACT_MASS>
351.121906039

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.263152606924265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethyl}-1-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.1559741653333335

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.77511277420702

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.646105837580116

> <JCHEM_PKA_STRONGEST_BASIC>
-4.17180052344104

> <JCHEM_POLAR_SURFACE_AREA>
89.95

> <JCHEM_REFRACTIVITY>
95.5729

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]ethyl}-1-methylquinazoline-2,4-dione

> <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       6.656  16.638   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.125  16.477   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.498  15.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.403  13.824   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.935  13.985   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.561  15.392   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.840  12.739   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.214  11.332   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.119  10.086   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       5.682  11.171   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.777  12.417   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.246  12.256   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.056   9.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.961   8.519   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   7.112   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.430   5.866   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.890   5.866   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.799   5.096   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.799   6.636   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.133   7.406   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.467   6.636   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.467   5.096   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.133   4.326   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   7.882   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.372  12.900   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   26                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20   25                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   15                                                            
CONECT   26    7                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₇N₃O₄

Average Mass

351.3620 Da

Monoisotopic Mass

351.12191 Da

IUPAC Name

3-{2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethyl}-1-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

Traditional Name

3-{2-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]ethyl}-1-methylquinazoline-2,4-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)N(CC[C@]2(O)C(=O)NC3=C2C=CC=C3)C(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C19H17N3O4/c1-21-15-9-5-2-6-12(15)16(23)22(18(21)25)11-10-19(26)13-7-3-4-8-14(13)20-17(19)24/h2-9,26H,10-11H2,1H3,(H,20,24)/t19-/m1/s1

InChI Key

FBBSGIRWWJHAEU-LJQANCHMSA-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

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coptidis + Euodiae Rhizoma + Fructus		Not Available
Evodia rutaecarpa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
3-alkylindole
Indole or derivatives
Pyrimidone
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Cyclic carboximidic acid
Tertiary alcohol
Lactam
Urea
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
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	0.89	ALOGPS
logP	1.16	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.95 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.57 m³·mol⁻¹	ChemAxon
Polarizability	35.26 Å³	ChemAxon
Number of Rings	4	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

154497691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Wuchuyuamide I (NP0068346)

MOL for NP0068346 (Wuchuyuamide I)

3D MOL for NP0068346 (Wuchuyuamide I)

3D SDF for NP0068346 (Wuchuyuamide I)

3D-SDF for NP0068346 (Wuchuyuamide I)

PDB for NP0068346 (Wuchuyuamide I)

3D PDB for NP0068346 (Wuchuyuamide I)

SMILES for NP0068346 (Wuchuyuamide I)

INCHI for NP0068346 (Wuchuyuamide I)

Structure for NP0068346 (Wuchuyuamide I)

3D Structure for NP0068346 (Wuchuyuamide I)