NP-MRD: Showing NP-Card for methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate (NP0239142)

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Record Information

Version

2.0

Created at

2022-09-06 22:40:00 UTC

Updated at

2022-09-06 22:40:00 UTC

NP-MRD ID

NP0239142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate

Description

Methyl (1S,11R,12E,17S,18R)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,9-tetraene-10-carboxylate belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate is found in Kopsia singapurensis. Based on a literature review very few articles have been published on methyl (1S,11R,12E,17S,18R)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,9-tetraene-10-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200402D          

 25 29  0  0  1  0            999 V2000
   -0.6338    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.2348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6165    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -1.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -1.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4051    0.8246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0400    0.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    1.4418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3758   -0.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 10  1  1  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18  5  1  1  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  8 25  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -4.4374   -1.2174    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -1.8063   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.4024   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -2.0207   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -2.3355   -0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -2.1926   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -0.6780   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.2698    0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3143    0.9200    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    0.8070    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    1.8290   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    1.6989   -0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    2.9689   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    3.9243   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -0.3790    0.6787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6277   -1.0568    1.5567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1790   -2.1412    2.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -1.4749    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1451    2.0179    0.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.5225    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    2.2332    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    1.5744    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    0.2054    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -0.4826    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    0.1497    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062   -1.9446    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.2816   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275   -1.1170    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -2.5862   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.9973   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.3777   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -2.6593   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -2.5900   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.4645   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -0.1716   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    4.9551   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    3.7380   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    3.8740   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -0.0876    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -0.3214    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -2.9263    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -2.0268    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    3.0269    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    3.3196    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396    2.1394    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -0.3145    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -1.5804    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  2  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  8  1  0
  8  7  1  6
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 10  1  0
  8  9  1  0
 18  8  1  0
 25 20  1  0
 18  5  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
  7 34  1  0
  7 35  1  0
  6 32  1  0
  6 33  1  0
  4 30  1  0
  4 31  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 15 39  1  1
 16 40  1  1
 17 41  1  0
 18 42  1  1
M  END


  Mrv1652309072200402D          

 25 29  0  0  1  0            999 V2000
   -0.6338    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.2348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6165    0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -1.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -1.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4051    0.8246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0400    0.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    1.4418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3758   -0.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 10  1  1  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18  5  1  1  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=CC=CC=C3[C@]22CCN3C\C(=C\C)[C@H]1[C@@H](O)[C@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3/c1-3-11-10-22-9-8-20-12-6-4-5-7-13(12)21-17(20)15(19(24)25-2)14(11)16(23)18(20)22/h3-7,14,16,18,21,23H,8-10H2,1-2H3/b11-3-/t14-,16-,18-,20-/m1/s1

> <INCHI_KEY>
UBTOWVZIZOJGLD-DGJFYVLCSA-N

> <FORMULA>
C20H22N2O3

> <MOLECULAR_WEIGHT>
338.407

> <EXACT_MASS>
338.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.602951100219904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,11R,12E,17S,18R)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraene-10-carboxylate

> <JCHEM_LOGP>
0.9337056256666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.474556549072783

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.618028036819585

> <JCHEM_PKA_STRONGEST_BASIC>
8.93501836409026

> <JCHEM_POLAR_SURFACE_AREA>
61.800000000000004

> <JCHEM_REFRACTIVITY>
97.8922

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,11R,12E,17S,18R)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.183   0.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.723   1.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.779   1.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.219   3.548   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.792   3.955   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.113   4.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.390   3.941   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.031   2.305   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.884   0.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.385  -0.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.382  -1.665   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.047  -2.432   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.715  -2.437   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.712  -3.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.884   0.660   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.623   1.539   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.808   0.556   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.566   2.691   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.302  -0.010   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.397   1.078   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.936   1.036   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.742   2.348   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.009   3.703   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.469   3.744   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.663   2.432   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18   25                                             
CONECT    9    8   10   19                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10    3   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    5    8                                                  
CONECT   19    9   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20    8                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,11R,12E,17S,18R)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0,.0,.0,]octadeca-2,4,6,9-tetraene-10-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₂N₂O₃

Average Mass

338.4070 Da

Monoisotopic Mass

338.16304 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=CC=CC=C3[C@]22CCN3C\C(=C\C)[C@H]1[C@@H](O)[C@H]23

InChI Identifier

InChI=1S/C20H22N2O3/c1-3-11-10-22-9-8-20-12-6-4-5-7-13(12)21-17(20)15(19(24)25-2)14(11)16(23)18(20)22/h3-7,14,16,18,21,23H,8-10H2,1-2H3/b11-3-/t14-,16-,18-,20-/m1/s1

InChI Key

UBTOWVZIZOJGLD-DGJFYVLCSA-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
Kopsia singapurensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Carbazole
Indole or derivatives
Dihydroindole
Indolizidine
Secondary aliphatic/aromatic amine
Aralkylamine
Piperidine
N-alkylpyrrolidine
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Vinylogous amide
Enoate ester
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
1,2-aminoalcohol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Secondary amine
Enamine
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Amine
Carbonyl group
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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

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

163189309

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate (NP0239142)

MOL for NP0239142 (methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

3D MOL for NP0239142 (methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

3D SDF for NP0239142 (methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

3D-SDF for NP0239142 (methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

PDB for NP0239142 (methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

3D PDB for NP0239142 (methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

SMILES for NP0239142 (methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

INCHI for NP0239142 (methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

Structure for NP0239142 (methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

3D Structure for NP0239142 (methyl (1s,11r,12e,17s,18r)-12-ethylidene-18-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)