NP-MRD: Showing NP-Card for Daurioxoisoporphine B (NP0069150)

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Record Information

Version

2.0

Created at

2022-04-28 14:28:17 UTC

Updated at

2022-04-28 14:28:17 UTC

NP-MRD ID

NP0069150

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daurioxoisoporphine B

Description

Daurioxoisoporphine B belongs to the class of organic compounds known as oxoisoaporphines. These are alkaloids with a structure that contains the isoaporphine skeleton with an oxo group at the 7-position. Daurioxoisoporphine B is found in Menispermum dauricum . Daurioxoisoporphine B is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517282D          

 25 28  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  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
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END

     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -6.2604    0.9250   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627   -0.3284    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -0.6215    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -1.8338    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -2.2036    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -1.3034    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.0803   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    0.2368   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    0.8477   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    1.9662   -1.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    0.4467   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.2959   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    2.5561   -1.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    0.9139   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    1.7902   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    2.7518   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -0.3061   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -0.7321   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -0.4809    1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.1659    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -2.4032    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -3.2590    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -2.8896    0.9940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -1.6803    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -0.8038    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    1.0400   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412    0.9687   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    1.7095    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -2.5381    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -3.1465    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    1.1801   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    2.6923   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    3.4027   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    3.3191    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    3.5017   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.3473    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -1.3540    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.3606    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -0.1822    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -2.6957    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -4.2441    1.5403 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
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 25  2  0
 25 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 20 17  2  0
 17 18  1  0
 18 19  1  0
 17 14  1  0
 14 15  1  0
 15 16  1  0
 14 12  2  0
 12 13  1  0
  8  3  1  0
 12 11  1  0
 24  6  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 21 40  1  0
 22 41  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 13 32  1  0
 13 33  1  0
M  END


  Mrv1533004171517282D          

 25 28  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  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
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(=C1)C(=O)C1=C3C(C=CN=C23)=C(OC)C(OC)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O4/c1-23-9-4-5-10-12(8-9)17(22)14-13-11(6-7-21-16(10)13)18(24-2)19(25-3)15(14)20/h4-8H,20H2,1-3H3

> <INCHI_KEY>
IKUGYVORDGAYDA-UHFFFAOYSA-N

> <FORMULA>
C19H16N2O4

> <MOLECULAR_WEIGHT>
336.347

> <EXACT_MASS>
336.111007003

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26183907358271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-amino-5,11,12-trimethoxy-16-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.612293303666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.550804646446807

> <JCHEM_PKA_STRONGEST_BASIC>
3.321218573851184

> <JCHEM_POLAR_SURFACE_AREA>
83.67

> <JCHEM_REFRACTIVITY>
93.723

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-amino-5,11,12-trimethoxy-16-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   25                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    6   25                                                  
CONECT   25   24   11   20                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆N₂O₄

Average Mass

336.3470 Da

Monoisotopic Mass

336.11101 Da

IUPAC Name

10-amino-5,11,12-trimethoxy-16-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

Traditional Name

10-amino-5,11,12-trimethoxy-16-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(=C1)C(=O)C1=C3C(C=CN=C23)=C(OC)C(OC)=C1N

InChI Identifier

InChI=1S/C19H16N2O4/c1-23-9-4-5-10-12(8-9)17(22)14-13-11(6-7-21-16(10)13)18(24-2)19(25-3)15(14)20/h4-8H,20H2,1-3H3

InChI Key

IKUGYVORDGAYDA-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, 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
Menispermum dauricum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxoisoaporphines. These are alkaloids with a structure that contains the isoaporphine skeleton with an oxo group at the 7-position.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Isoaporphines

Sub Class

Oxoisoaporphines

Direct Parent

Oxoisoaporphines

Alternative Parents

Substituents

7-oxoisoaporphine
Anthracene
Isoquinoline
Methoxyaniline
Anisole
Aryl ketone
Alkyl aryl ether
Pyridine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Ether
Azacycle
Hydrocarbon derivative
Amine
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen 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	2.5	ALOGPS
logP	2.61	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	16.55	ChemAxon
pKa (Strongest Basic)	3.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.72 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

640927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Daurioxoisoporphine B (NP0069150)

MOL for NP0069150 (Daurioxoisoporphine B)

3D MOL for NP0069150 (Daurioxoisoporphine B)

3D SDF for NP0069150 (Daurioxoisoporphine B)

3D-SDF for NP0069150 (Daurioxoisoporphine B)

PDB for NP0069150 (Daurioxoisoporphine B)

3D PDB for NP0069150 (Daurioxoisoporphine B)

SMILES for NP0069150 (Daurioxoisoporphine B)

INCHI for NP0069150 (Daurioxoisoporphine B)

Structure for NP0069150 (Daurioxoisoporphine B)

3D Structure for NP0069150 (Daurioxoisoporphine B)