NP-MRD: Showing NP-Card for Papaverrubine E (NP0067660)

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Record Information

Version

2.0

Created at

2022-04-28 12:30:18 UTC

Updated at

2022-04-28 12:30:18 UTC

NP-MRD ID

NP0067660

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Papaverrubine E

Description

Papaverrubin E belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal. Papaverrubine E is found in Bocconia frutescens, Meconopsis betonicifolia, Meconopsis horridula, Meconopsis nepalensis, Meconopsis paniculata, Meconopsis robusta, Meconopsis rudis Prain, Papaver albiflorum, Papaver argemone L., Papaver atlanticum Ball., Papaver bracteatum Lindl. , Papaver californicum A.Gray, Papaver caucasicum, Papaver commutatum, Papaver confine, Papaver decaisnei, Papaver dubium, Papaver feddei Schwz., Papaver fugax poir, Papaver heldreichii, Papaver hybridum L., Papaver latericium, Papaver lecoquii, Papaver macrostomum Boiss.et Huet, Papaver oreophilum Rupr., Papaver orientale L. , Papaver pavoninum, Papaver pilosum, Papaver pseudocanescens, Papaver radicatum Rottb., Papaver rhoeas L. , Papaver rupifragum Boiss.et Reut, Papaver setigerum DC., Papaver somniferum L. , Papaver strigosum, Papaver syriacum Boiss.et Blanche and Papaver tauricola Boiss.. Based on a literature review very few articles have been published on Papaverrubin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214302D          

 27 32  0  0  1  0            999 V2000
   10.1764   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985   -0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838   -1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073   -1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287   -2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563   -2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -2.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -1.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7077   -0.7019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4765    0.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750    0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -0.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365    0.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717   -0.4582    0.0000 O   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  1  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
M  END

     RDKit          3D

 46 51  0  0  0  0  0  0  0  0999 V2000
   -2.2187   -3.0918   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -1.9105   -0.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -0.9872    0.1592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4999   -0.7430    0.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -0.1003   -0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7824   -0.2863    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.4829   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -1.8493   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -1.0382    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    0.1380    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.5082    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.8186    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    2.6988    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    2.1527    0.8713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    1.3146   -0.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5088    1.3541   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    2.5146   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    2.6051   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    1.4837   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.3208   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    0.2656   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148   -0.6140   -0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441    0.1078   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100    1.2391   -1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.6346    0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -2.6583   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880   -2.9492   -0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -2.9669   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -3.7865   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -3.6225    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -1.4358    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.6387   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -2.1287   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    0.8072    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704    2.3742    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    1.6132    2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.7098   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    3.7258    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    1.5229    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    1.6934   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    3.3988   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    3.4877   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757   -0.4881   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762    0.3241    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174   -2.2688   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   -3.4970    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8 27  1  0
 27 26  1  0
 26 25  1  0
  8  7  1  0
  7  6  2  0
 15 16  1  0
 16 21  2  0
 21 20  1  0
 20 19  2  0
 19 24  1  0
 24 23  1  0
 23 22  1  0
 19 18  1  0
 18 17  2  0
 21  3  1  0
 22 20  1  0
  6  5  1  0
 17 16  1  0
  6 11  1  0
 25  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  1
  5 32  1  6
 15 40  1  6
 14 39  1  0
 13 37  1  0
 13 38  1  0
 12 35  1  0
 12 36  1  0
 10 34  1  0
 26 45  1  0
 26 46  1  0
  7 33  1  0
 23 43  1  0
 23 44  1  0
 18 42  1  0
 17 41  1  0
M  END


  Mrv1652304282214302D          

 27 32  0  0  1  0            999 V2000
   10.1764   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985   -0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838   -1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073   -1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287   -2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563   -2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -2.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -1.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7077   -0.7019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4765    0.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750    0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -0.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365    0.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717   -0.4582    0.0000 O   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  1  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067660

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1O[C@H]2[C@H](NCCC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO6/c1-22-20-16-11(2-3-13-19(16)26-9-23-13)17-18(27-20)12-7-15-14(24-8-25-15)6-10(12)4-5-21-17/h2-3,6-7,17-18,20-21H,4-5,8-9H2,1H3/t17-,18-,20+/m1/s1

> <INCHI_KEY>
XXNNKVDBGXCFHP-GGPKGHCWSA-N

> <FORMULA>
C20H19NO6

> <MOLECULAR_WEIGHT>
369.373

> <EXACT_MASS>
369.121237336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.24651884137218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,14R,24S)-24-methoxy-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
2.6451116996666673

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.277331231089956

> <JCHEM_POLAR_SURFACE_AREA>
67.41000000000001

> <JCHEM_REFRACTIVITY>
93.48160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,14R,24S)-24-methoxy-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene

> <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      18.996  -1.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.148   0.021   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.611  -0.071   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.921  -1.449   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.770  -2.734   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.307  -2.642   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.294  -4.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.852  -4.739   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.530  -3.949   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.323  -2.423   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.388  -1.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.956   0.168   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.460   0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.396  -0.580   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.827  -2.058   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.763  -3.171   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.267  -2.806   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.835  -1.327   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.900  -0.214   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.170   1.142   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.655   0.867   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.448  -0.659   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.028   2.012   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.532   2.377   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.108   1.225   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.550   0.683   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.481  -0.855   0.000  0.00  0.00           O+0
CONECT    1    2    6   27                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   13   24                                                       
CONECT   24   23                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    1                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₆

Average Mass

369.3730 Da

Monoisotopic Mass

369.12124 Da

IUPAC Name

(1R,14R,24S)-24-methoxy-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene

Traditional Name

(1R,14R,24S)-24-methoxy-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene

CAS Registry Number

Not Available

SMILES

CO[C@H]1O[C@H]2[C@H](NCCC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2

InChI Identifier

InChI=1S/C20H19NO6/c1-22-20-16-11(2-3-13-19(16)26-9-23-13)17-18(27-20)12-7-15-14(24-8-25-15)6-10(12)4-5-21-17/h2-3,6-7,17-18,20-21H,4-5,8-9H2,1H3/t17-,18-,20+/m1/s1

InChI Key

XXNNKVDBGXCFHP-GGPKGHCWSA-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
Bocconia frutescens	Plant	KNApSAcK
Meconopsis betonicifolia	Plant	KNApSAcK
Meconopsis horridula	Plant	KNApSAcK
Meconopsis nepalensis	Plant	KNApSAcK
Meconopsis paniculata	Plant	KNApSAcK
Meconopsis robusta	Plant	KNApSAcK
Meconopsis rudis Prain	Plant	KNApSAcK
Papaver albiflorum	Plant	KNApSAcK
Papaver argemone	Plant	KNApSAcK
Papaver atlanticum Ball.	Plant	KNApSAcK
Papaver bracteatum	Plant	KNApSAcK
Papaver californicum	Plant	KNApSAcK
Papaver caucasicum	Plant	KNApSAcK
Papaver commutatum	Plant	KNApSAcK
Papaver confine	Plant	KNApSAcK
Papaver decaisnei	Plant	KNApSAcK
Papaver dubium	Plant	KNApSAcK
Papaver feddei Schwz.	Plant	KNApSAcK
Papaver fugax poir	Plant	KNApSAcK
Papaver heldreichii	Plant	KNApSAcK
Papaver hybridum	Plant	KNApSAcK
Papaver latericium	Plant	KNApSAcK
Papaver lecoquii	Plant	KNApSAcK
Papaver macrostomum Boiss.et Huet	Plant	KNApSAcK
Papaver oreophilum Rupr.	Plant	KNApSAcK
Papaver orientale L.	Plant	KNApSAcK
Papaver pavoninum	Plant	KNApSAcK
Papaver pilosum	Plant	KNApSAcK
Papaver pseudocanescens	Plant	KNApSAcK
Papaver radicatum	Plant	KNApSAcK
Papaver rhoeas	Plant	KNApSAcK
Papaver rupifragum Boiss.et Reut	Plant	KNApSAcK
Papaver setigerum	Plant	KNApSAcK
Papaver somniferum	Plant	KNApSAcK
Papaver strigosum	Plant	KNApSAcK
Papaver syriacum Boiss.et Blanche	Plant	KNApSAcK
Papaver tauricola Boiss.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Rhoeadine alkaloids

Sub Class

Not Available

Direct Parent

Rhoeadine alkaloids

Alternative Parents

Substituents

Rhoeadine-skeleton
Benzazepine
Benzopyran
Isochromane
2-benzopyran
Benzodioxole
Aralkylamine
Azepine
Benzenoid
Azacycle
Organoheterocyclic compound
Acetal
Secondary aliphatic amine
Secondary amine
Oxacycle
Organopnictogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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
logP	1.24	ALOGPS
logP	2.65	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.41 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.48 m³·mol⁻¹	ChemAxon
Polarizability	37.25 Å³	ChemAxon
Number of Rings	6	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

10379567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15558631

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Papaverrubine E (NP0067660)

MOL for NP0067660 (Papaverrubine E)

3D MOL for NP0067660 (Papaverrubine E)

3D SDF for NP0067660 (Papaverrubine E)

3D-SDF for NP0067660 (Papaverrubine E)

PDB for NP0067660 (Papaverrubine E)

3D PDB for NP0067660 (Papaverrubine E)

SMILES for NP0067660 (Papaverrubine E)

INCHI for NP0067660 (Papaverrubine E)

Structure for NP0067660 (Papaverrubine E)

3D Structure for NP0067660 (Papaverrubine E)