NP-MRD: Showing NP-Card for Oxyepiberberine (NP0138692)

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Record Information

Version

2.0

Created at

2022-06-29 17:41:13 UTC

Updated at

2022-06-29 17:41:13 UTC

NP-MRD ID

NP0138692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oxyepiberberine

Description

Oxyepiberberine belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Oxyepiberberine was first documented in 2021 (PMID: 34087401). Based on a literature review a small amount of articles have been published on Oxyepiberberine (PMID: 35046810) (PMID: 32997210).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219412D          

 26 30  0  0  0  0            999 V2000
    6.9700    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    1.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.7772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    0.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    2.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    3.6724    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  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
  6 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
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -6.0091    1.4248   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463    0.1748   -0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    0.1243   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    1.2718   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    1.2550   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.0464   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -1.1257   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -1.0623   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -2.2282   -0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -3.4698   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    0.0342   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.1708   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -1.1523    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -2.3092    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -2.2560    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -1.0394    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.1001    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711    0.0698    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    1.2291    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    2.3589    0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    1.2265    0.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    2.5188   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    2.5469    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    1.1960    0.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    0.7487    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -0.6228    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014    2.0000    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1056    1.2876   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421    2.0814   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    2.2423   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -2.0559   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -3.5847    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -3.4506   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -4.3195   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -2.1203   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -3.2757   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -3.1412    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    3.1053    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    2.9943   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    3.2687   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    2.9152    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2936    1.2994    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885    0.8639   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 13 12  1  0
 12 11  2  0
  5  4  2  0
  4  3  1  0
 11  6  1  0
 11 21  1  0
 17 18  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
  7 31  1  0
 23 40  1  0
 23 41  1  0
 22 38  1  0
 22 39  1  0
 14 36  1  0
 15 37  1  0
 25 42  1  0
 25 43  1  0
 12 35  1  0
  4 30  1  0
M  END


  Mrv1652306292219412D          

 26 30  0  0  0  0            999 V2000
    6.9700    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    1.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.7772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    0.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    2.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    3.6724    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  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
  6 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
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(CCN3C(=O)C4=C(C=CC5=C4OCO5)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17NO5/c1-23-16-8-11-5-6-21-14(13(11)9-17(16)24-2)7-12-3-4-15-19(26-10-25-15)18(12)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3

> <INCHI_KEY>
PJTYPIGQKDTERS-UHFFFAOYSA-N

> <FORMULA>
C20H17NO5

> <MOLECULAR_WEIGHT>
351.358

> <EXACT_MASS>
351.110672651

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.332935937444496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.193589775

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.342575658211533

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
96.01850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      13.011   1.568   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.220   2.890   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.681   2.866   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.890   4.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.351   4.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.601   2.819   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.391   1.498   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.931   1.521   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.642   0.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.102   0.129   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.312   1.451   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.061   2.796   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.271   4.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.731   4.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.982   2.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.772   1.427   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.022   0.082   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.442   2.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.651   4.048   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.401   5.393   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.941   5.416   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.850   3.704   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.987   2.171   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.429   1.566   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.640   5.533   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.850   6.855   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   24                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   14                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18                                                       
CONECT   25    4   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Value	Source
16,17-Dimethoxy-5,7-dioxa-1-azapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-one	MeSH

Chemical Formula

C₂₀H₁₇NO₅

Average Mass

351.3580 Da

Monoisotopic Mass

351.11067 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

19716-60-0

SMILES

COC1=C(OC)C=C2C(CCN3C(=O)C4=C(C=CC5=C4OCO5)C=C23)=C1

InChI Identifier

InChI=1S/C20H17NO5/c1-23-16-8-11-5-6-21-14(13(11)9-17(16)24-2)7-12-3-4-15-19(26-10-25-15)18(12)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3

InChI Key

PJTYPIGQKDTERS-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Benzodioxole
Anisole
Alkyl aryl ether
Pyridinone
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous ester
Lactam
Oxacycle
Acetal
Ether
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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

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

57257131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12799036

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Y, Yao Y, Fu Y, Yuan Z, Wu X, Wang T, Hong Z, Yang Y, Wu H: Inhibition effect of oxyepiberberine isolated from Coptis chinensis franch. On non-small cell lung cancer based on a network pharmacology approach and experimental validation. J Ethnopharmacol. 2021 Oct 5;278:114267. doi: 10.1016/j.jep.2021.114267. Epub 2021 Jun 1. [PubMed:34087401 ]
He L, Zhong Z, Chen M, Liang Q, Wang Y, Tan W: Current Advances in Coptidis Rhizoma for Gastrointestinal and Other Cancers. Front Pharmacol. 2022 Jan 3;12:775084. doi: 10.3389/fphar.2021.775084. eCollection 2021. [PubMed:35046810 ]
Ning H, Lu W, Jia Q, Wang J, Yao T, Lv S, Li Y, Wen H: Discovery of oxyepiberberine as a novel tubulin polymerization inhibitor and an anti-colon cancer agent against LS-1034 cells. Invest New Drugs. 2021 Apr;39(2):386-393. doi: 10.1007/s10637-020-01006-0. Epub 2020 Sep 30. [PubMed:32997210 ]

Showing NP-Card for Oxyepiberberine (NP0138692)

MOL for NP0138692 (Oxyepiberberine)

3D MOL for NP0138692 (Oxyepiberberine)

3D SDF for NP0138692 (Oxyepiberberine)

3D-SDF for NP0138692 (Oxyepiberberine)

PDB for NP0138692 (Oxyepiberberine)

3D PDB for NP0138692 (Oxyepiberberine)

SMILES for NP0138692 (Oxyepiberberine)

INCHI for NP0138692 (Oxyepiberberine)

Structure for NP0138692 (Oxyepiberberine)

3D Structure for NP0138692 (Oxyepiberberine)