NP-MRD: Showing NP-Card for thebacon (NP0263976)

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Record Information

Version

2.0

Created at

2022-09-08 07:20:15 UTC

Updated at

2022-09-08 07:20:15 UTC

NP-MRD ID

NP0263976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

thebacon

Description

10-Methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]Octadeca-7(18),8,10,14-tetraen-14-yl acetate belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. thebacon is found in Papaver somniferum. 10-Methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]Octadeca-7(18),8,10,14-tetraen-14-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306031607262D          

 25 29  0  0  0  0            999 V2000
    1.1830    4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    3.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17 12  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  2  0  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
   -2.3235    4.7757   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    3.7736   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    2.4660   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    2.0866    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.7635    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.1824    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468    0.2837   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535    1.5311   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.5383   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    0.2699   -1.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5045    0.2723   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    1.2971   -0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    2.4573    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    3.5751    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    2.5152    1.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.6668    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -1.8372    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -1.3153    0.7449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6875   -2.2525    0.9257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0546   -1.6164    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -3.3750    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -4.3905    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -3.0454   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -1.6275   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -0.6439   -0.6102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1962    4.6816   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    5.7867   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    4.6811    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    2.8253    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    0.4449    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.0698   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    3.3982    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    4.4899    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    3.6725   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.6596    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -2.6124    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -2.2130    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -0.5201    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -2.6765    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -2.1964    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.6110    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -5.3086    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -4.7488   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -4.0980    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -3.5873   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -3.5443   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.5020   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -1.2848   -2.1101 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  6  1  0
  6  5  1  0
  5  4  2  0
  6  7  2  0
  7 25  1  0
 25 24  1  6
 24 23  1  0
 23 21  1  0
 21 22  1  0
  4  3  1  0
  7  8  1  0
 25 10  1  0
 25 18  1  0
 21 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 31  1  6
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  1
 19 39  1  1
 20 40  1  0
 20 41  1  0
  5 30  1  0
  4 29  1  0
 24 47  1  0
 24 48  1  0
 23 45  1  0
 23 46  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
M  END


  Mrv1652306031607262D          

 25 29  0  0  0  0            999 V2000
    1.1830    4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    3.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17 12  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  2  0  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC3C(OC(C)=O)=CCC4C5CC(C=C1)=C2C34CCN5C

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3

> <INCHI_KEY>
RRJQTGHQFYTZOW-UHFFFAOYSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.407

> <EXACT_MASS>
341.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72216243484327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl acetate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.6578342869999987

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.355121809076149

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
94.28699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.208   8.665   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.824  -2.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.460   7.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.194   1.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.645   2.087   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.775   3.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.079   3.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.482   1.608   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.213  -0.049   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.095   0.359   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.682   7.199   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.653   1.758   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.458   1.808   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.574   0.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.806   4.573   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.123   4.591   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.683   2.965   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.224   4.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.657   4.285   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.044   2.717   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.564  -0.764   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       4.188   6.877   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.397   5.996   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.650   6.057   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.897   5.221   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   21                                                            
CONECT    3   23                                                            
CONECT    4    6   12                                                       
CONECT    5    7   13                                                       
CONECT    6    4   15                                                       
CONECT    7    5   16                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   12   14                                                       
CONECT   11    1   22   24                                                  
CONECT   12    4   10   17                                                  
CONECT   13    5   14   20                                                  
CONECT   14   10   13   21                                                  
CONECT   15    6   18   23                                                  
CONECT   16    7   19   24                                                  
CONECT   17   12   18   20                                                  
CONECT   18   15   17   25                                                  
CONECT   19   16   20   25                                                  
CONECT   20    8   13   17   19                                             
CONECT   21    2    9   14                                                  
CONECT   22   11                                                            
CONECT   23    3   15                                                       
CONECT   24   11   16                                                       
CONECT   25   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Value	Source
10-Methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0,.0,.0,]octadeca-7(18),8,10,14-tetraen-14-yl acetic acid	Generator

Chemical Formula

C₂₀H₂₃NO₄

Average Mass

341.4070 Da

Monoisotopic Mass

341.16271 Da

IUPAC Name

10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl acetate

Traditional Name

10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C2OC3C(OC(C)=O)=CCC4C5CC(C=C1)=C2C34CCN5C

InChI Identifier

InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3

InChI Key

RRJQTGHQFYTZOW-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

Species Name	Source	Reference
Papaver somniferum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Phenanthrene
Tetralin
Coumaran
Anisole
Alkyl aryl ether
Aralkylamine
Piperidine
Benzenoid
Enol ester
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Organic nitrogen 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	2.63	ALOGPS
logP	1.66	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.29 m³·mol⁻¹	ChemAxon
Polarizability	36.72 Å³	ChemAxon
Number of Rings	5	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

10075

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for thebacon (NP0263976)

MOL for NP0263976 (thebacon)

3D MOL for NP0263976 (thebacon)

3D SDF for NP0263976 (thebacon)

3D-SDF for NP0263976 (thebacon)

PDB for NP0263976 (thebacon)

3D PDB for NP0263976 (thebacon)

SMILES for NP0263976 (thebacon)

INCHI for NP0263976 (thebacon)

Structure for NP0263976 (thebacon)

3D Structure for NP0263976 (thebacon)