NP-MRD: Showing NP-Card for methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate (NP0142573)

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Record Information

Version

2.0

Created at

2022-09-01 21:08:58 UTC

Updated at

2022-09-01 21:08:59 UTC

NP-MRD ID

NP0142573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate

Description

Methyl 18-(1-hydroxyethyl)-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 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate is found in Alstonia scholaris. Methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,9-tetraene-10-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510102D          

 25 29  0  0  0  0            999 V2000
    1.3356    3.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    3.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    1.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    0.3105    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 14 25  1  0  0  0  0
 17 25  1  0  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.5201    5.1269   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    3.7917   -0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    2.7621   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    3.0962   -1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.3817   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    1.0264    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    1.5842    1.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    0.6595    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    0.6891    3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.3974    3.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.5300    2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -1.5711    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.4743    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.2408    0.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8939   -0.0598   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3354   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.5321   -1.7346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.6077   -2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -0.0034   -2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.3464   -0.9379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4814   -0.8970   -0.0893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4784   -1.9893   -0.2656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1137   -3.1817    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.5171    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -1.2994   -0.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8540    5.1248   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    5.5406   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    5.7468   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    2.5517    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    1.5729    3.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -0.3691    4.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -2.3791    3.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -2.4738    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -0.1127   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    0.8486   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -1.1040   -2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -2.2033   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.1895   -3.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.1814   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.7323   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    0.9080   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.5728   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -0.5126    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -2.2506   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -3.9444    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -2.8735    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -3.6463    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220   -0.8321    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187   -2.2521    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 20  5  1  0
 14  6  1  0
 25 14  1  0
 13  8  1  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  6
 21 43  1  1
 22 44  1  6
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  1
M  END


  Mrv1533004251510102D          

 25 29  0  0  0  0            999 V2000
    1.3356    3.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    3.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    1.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    0.3105    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 14 25  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=CC=CC=C3C22CCN3CCC1C(C(C)O)C23

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-11(23)15-12-7-9-22-10-8-20(18(15)22)13-5-3-4-6-14(13)21-17(20)16(12)19(24)25-2/h3-6,11-12,15,18,21,23H,7-10H2,1-2H3

> <INCHI_KEY>
ZRLPIWDSOJCSDR-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.423

> <EXACT_MASS>
340.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.185500753419866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.8351657239999992

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.247965155745948

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.95253851458203

> <JCHEM_PKA_STRONGEST_BASIC>
9.89416188823766

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
97.48240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate

> <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       2.493   7.397   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.451   5.857   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.777   5.042   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.384   5.744   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.100   3.392   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.601   2.616   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.019   3.280   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.114   2.191   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.653   2.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.458   0.919   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.724  -0.435   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.185  -0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.379   0.837   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.743   0.963   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.107  -0.666   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.831  -1.608   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.508  -0.686   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.932  -0.284   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.495   1.319   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.599   2.609   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.336   1.729   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.545   2.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.684   1.172   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.801   4.466   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.283   0.580   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15   25                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    5   21                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   14   17                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Value	Source
Methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0,.0,.0,]octadeca-2,4,6,9-tetraene-10-carboxylic acid	Generator
Methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₄N₂O₃

Average Mass

340.4230 Da

Monoisotopic Mass

340.17869 Da

IUPAC Name

methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate

Traditional Name

methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=CC=CC=C3C22CCN3CCC1C(C(C)O)C23

InChI Identifier

InChI=1S/C20H24N2O3/c1-11(23)15-12-7-9-22-10-8-20(18(15)22)13-5-3-4-6-14(13)21-17(20)16(12)19(24)25-2/h3-6,11-12,15,18,21,23H,7-10H2,1-2H3

InChI Key

ZRLPIWDSOJCSDR-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
Alstonia Alstonia scholaris	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

Stemmadenine-skeleton
Aspidosperma alkaloid
Carbazole
Indole or derivatives
Dihydroindole
Indolizidine
Aralkylamine
Secondary aliphatic/aromatic amine
Piperidine
N-alkylpyrrolidine
Benzenoid
Enoate ester
1,3-aminoalcohol
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Pyrrolidine
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Secondary amine
Organoheterocyclic compound
Carboxylic acid derivative
Enamine
Azacycle
Monocarboxylic acid or derivatives
Amine
Alcohol
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	2.02	ALOGPS
logP	0.84	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	9.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.48 m³·mol⁻¹	ChemAxon
Polarizability	37.19 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

14706136

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate (NP0142573)

MOL for NP0142573 (methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

3D MOL for NP0142573 (methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

3D SDF for NP0142573 (methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

3D-SDF for NP0142573 (methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

PDB for NP0142573 (methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

3D PDB for NP0142573 (methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

SMILES for NP0142573 (methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

INCHI for NP0142573 (methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

Structure for NP0142573 (methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)

3D Structure for NP0142573 (methyl 18-(1-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate)