NP-MRD: Showing NP-Card for Oxopurpureine (NP0069243)

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Record Information

Version

2.0

Created at

2022-04-28 14:35:13 UTC

Updated at

2022-04-28 14:35:13 UTC

NP-MRD ID

NP0069243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oxopurpureine

Description

Oxopurpureine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Oxopurpureine is a strong basic compound (based on its pKa). Outside of the human body, oxopurpureine has been detected, but not quantified in, beverages and fruits. Oxopurpureine is found in Annona purpurea , Phoebe cinnamomifolia, Tupistra chinensis BAKER, Rollinia mucosa , Thalictrum microgynum, Xylopia championii and Xylopia parvifolia. This could make oxopurpureine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307102D          

 28 31  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
    6.4302    2.0625    0.0000 C   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
    3.5724   -1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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    2.0625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    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
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24  1  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    5.9773    1.5908   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.4020   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    0.4002   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    1.5820   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    1.5713   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    0.3629   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -0.8017   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.7913   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -2.0031   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -3.2423   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    0.3005    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -0.8554    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -2.0959    0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -2.6979    1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -0.7802    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -1.9608    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -2.7548   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    0.3786    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634    0.4695    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    0.4158   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    1.5358    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158    2.7679    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    3.9556    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.9066   -0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    2.7425   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    1.5401    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    2.8062   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    3.8917   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    1.3735   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    1.9704   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    2.4154   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    2.5440   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -1.7442    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -3.2479    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -3.3912   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -4.0562   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -2.9965    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -1.9609    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -3.5617    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271   -3.2257    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -3.5865   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -2.1616   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314    0.7552   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431    1.1007   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606   -0.5750   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896    2.8075    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767    4.9039    0.0319 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  4  2  0
  5 27  1  0
 27 28  2  0
 27 25  1  0
 25 24  2  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 26  1  0
 26 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
  4  3  1  0
 26 25  1  0
 11  6  1  0
 18 21  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
  7 33  1  0
  4 32  1  0
 23 47  1  0
 22 46  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
M  END


  Mrv0541 05061307102D          

 28 31  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
    6.4302    2.0625    0.0000 C   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
    3.5724   -1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   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    2.0625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    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
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24  1  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(=C1)C(=O)C1=NC=CC3=C1C2=C(OC)C(OC)=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3

> <INCHI_KEY>
AZTLZBDEFBJZQG-UHFFFAOYSA-N

> <FORMULA>
C21H19NO6

> <MOLECULAR_WEIGHT>
381.3787

> <EXACT_MASS>
381.121237345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41637178586942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.4758767263333334

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.015127545422269

> <JCHEM_POLAR_SURFACE_AREA>
76.11000000000001

> <JCHEM_REFRACTIVITY>
101.94899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6    7   10                                                       
CONECT    7    6   22                                                       
CONECT    8   11   13                                                       
CONECT    9   12   14                                                       
CONECT   10    6   15   19                                                  
CONECT   11    8   12   16                                                  
CONECT   12    9   11   18                                                  
CONECT   13    8   14   24                                                  
CONECT   14    9   13   25                                                  
CONECT   15   10   16   17                                                  
CONECT   16   11   15   20                                                  
CONECT   17   15   18   22                                                  
CONECT   18   12   17   23                                                  
CONECT   19   10   21   26                                                  
CONECT   20   16   21   27                                                  
CONECT   21   19   20   28                                                  
CONECT   22    7   17                                                       
CONECT   23   18                                                            
CONECT   24    1   13                                                       
CONECT   25    2   14                                                       
CONECT   26    3   19                                                       
CONECT   27    4   20                                                       
CONECT   28    5   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]quinolin-7-one, 9ci	HMDB
1,2,3,9,10-Pentamethoxyoxoaporphine	HMDB
Oxopurpureine	MeSH

Chemical Formula

C₂₁H₁₉NO₆

Average Mass

381.3787 Da

Monoisotopic Mass

381.12124 Da

IUPAC Name

4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

Traditional Name

4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=C1)C(=O)C1=NC=CC3=C1C2=C(OC)C(OC)=C3OC

InChI Identifier

InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3

InChI Key

AZTLZBDEFBJZQG-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
Annona purpurea	Plant	KNApSAcK
Phoebe cinnamomifolia	Plant	KNApSAcK
Rohdea chinensis	Plant	KNApSAcK
Rollinia mucosa	Plant	KNApSAcK
Thalictrum microgynum	Plant	KNApSAcK
Xylopia championii	Plant	KNApSAcK
Xylopia parvifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
Isoquinoline
Naphthalene
Quinoline
Anisole
Aryl ketone
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Ketone
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	2.46	ALOGPS
logP	2.48	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	3.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	76.11 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.95 m³·mol⁻¹	ChemAxon
Polarizability	39.42 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

HMDB0033522

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011578

KNApSAcK ID

C00027459

Chemspider ID

251181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

284998

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Oxopurpureine (NP0069243)

MOL for NP0069243 (Oxopurpureine)

3D MOL for NP0069243 (Oxopurpureine)

3D SDF for NP0069243 (Oxopurpureine)

3D-SDF for NP0069243 (Oxopurpureine)

PDB for NP0069243 (Oxopurpureine)

3D PDB for NP0069243 (Oxopurpureine)

SMILES for NP0069243 (Oxopurpureine)

INCHI for NP0069243 (Oxopurpureine)

Structure for NP0069243 (Oxopurpureine)

3D Structure for NP0069243 (Oxopurpureine)