NP-MRD: Showing NP-Card for Ceratocapnine (NP0069693)

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Record Information

Version

1.0

Created at

2022-04-28 15:03:28 UTC

Updated at

2022-04-28 15:03:28 UTC

NP-MRD ID

NP0069693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ceratocapnine

Description

Ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]benzoate belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Ceratocapnine is found in Ceratocapnos palaestinus. Ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251516172D          

 30 32  0  0  0  0            999 V2000
   -2.0823   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -2.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -1.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -3.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -4.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -5.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -6.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -4.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -2.4969    0.0000 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -0.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.3081    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
    1.4289    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
    2.8579    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -1.6305    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
    3.3923   -2.3633    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 30  1  0  0  0  0
 23 30  2  0  0  0  0
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.9742    3.9581   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    2.9983   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.6553   -0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    1.0264   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.6432    0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -0.3454   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -1.0845   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -2.3921   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -2.9319   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -4.2606   -1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -5.0222   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -2.2418   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -2.8044    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -3.5582    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -0.9218   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910   -0.1765    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    0.1722    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.2410    2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -0.9740    3.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -1.3998    4.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    0.0675    2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    0.7981    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    1.2231    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    0.9028    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    1.3844   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    1.1371   -1.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    2.1311   -1.6767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    2.1607   -3.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    2.8562   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    2.0119    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    4.1500    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    4.9510   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    3.6042   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707    3.0413    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    3.2648   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -0.6210   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -2.9766   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -4.4344   -3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -5.9800   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -5.1982   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -3.1739    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -3.4372    2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -4.6259    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -1.8621    5.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -2.1452    4.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -0.4859    5.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -0.2570    3.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    1.0487    2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    2.2268   -3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    3.0810   -3.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    1.2399   -3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210    3.0947   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    3.7752   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414    2.6802    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    1.2671   -0.3350 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 15  6  1  0
 24 17  1  0
 30 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
M  END


  Mrv1533004251516172D          

 30 32  0  0  0  0            999 V2000
   -2.0823   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -2.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -1.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -3.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -4.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -5.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -6.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -4.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -2.4969    0.0000 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -0.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.3081    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
    1.4289    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
    2.8579    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -1.6305    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
    3.3923   -2.3633    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 30  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0069693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C1=CC=C(OC)C(OC)=C1OC1=C(OC)C=CC2=C1C(=O)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO7/c1-6-29-22(25)14-8-10-16(27-4)20(28-5)18(14)30-19-15(26-3)9-7-13-11-12-23(2)21(24)17(13)19/h7-10H,6,11-12H2,1-5H3

> <INCHI_KEY>
LRJYAIRIBZOBSJ-UHFFFAOYSA-N

> <FORMULA>
C22H25NO7

> <MOLECULAR_WEIGHT>
415.442

> <EXACT_MASS>
415.163102149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28465423099434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]benzoate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.698685052666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7368071053153522

> <JCHEM_POLAR_SURFACE_AREA>
83.53

> <JCHEM_REFRACTIVITY>
110.6437

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -3.887  -6.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.873  -4.924   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.477  -4.134   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.824  -4.114   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.783  -3.502   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.131  -5.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.900  -6.589   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.424  -8.053   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.082  -8.374   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.139 -10.027   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.203 -11.332   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.113  -7.229   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.559  -8.143   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.356  -9.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.637  -5.764   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.848  -4.661   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.107  -1.394   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.518  -0.575   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.051  -3.044   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.332  -4.411   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   17   23                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]benzoic acid	Generator

Chemical Formula

C₂₂H₂₅NO₇

Average Mass

415.4420 Da

Monoisotopic Mass

415.16310 Da

IUPAC Name

ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]benzoate

Traditional Name

ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=CC=C(OC)C(OC)=C1OC1=C(OC)C=CC2=C1C(=O)N(C)CC2

InChI Identifier

InChI=1S/C22H25NO7/c1-6-29-22(25)14-8-10-16(27-4)20(28-5)18(14)30-19-15(26-3)9-7-13-11-12-23(2)21(24)17(13)19/h7-10H,6,11-12H2,1-5H3

InChI Key

LRJYAIRIBZOBSJ-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
Ceratocapnos palaestinus	Plant	KNApSAcK

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
M-methoxybenzoic acid or derivatives
Diaryl ether
P-methoxybenzoic acid or derivatives
Benzoate ester
O-dimethoxybenzene
Dimethoxybenzene
Tetrahydroisoquinoline
Benzoic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organopnictogen 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	2.71	ALOGPS
logP	2.7	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	83.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	110.64 m³·mol⁻¹	ChemAxon
Polarizability	42.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

14760663

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ceratocapnine (NP0069693)

MOL for NP0069693 (Ceratocapnine)

3D MOL for NP0069693 (Ceratocapnine)

3D SDF for NP0069693 (Ceratocapnine)

3D-SDF for NP0069693 (Ceratocapnine)

PDB for NP0069693 (Ceratocapnine)

3D PDB for NP0069693 (Ceratocapnine)

SMILES for NP0069693 (Ceratocapnine)

INCHI for NP0069693 (Ceratocapnine)

Structure for NP0069693 (Ceratocapnine)

3D Structure for NP0069693 (Ceratocapnine)