NP-MRD: Showing NP-Card for (1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one (NP0284099)

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Record Information

Version

2.0

Created at

2022-09-09 11:39:32 UTC

Updated at

2022-09-09 11:39:33 UTC

NP-MRD ID

NP0284099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one

Description

CHEMBL3581898 belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative. (1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one is found in Tabernaemontana corymbosa. Based on a literature review very few articles have been published on CHEMBL3581898.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213392D          

 25 29  0  0  1  0            999 V2000
   -1.5177    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1346    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    1.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7720    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.2012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5782    0.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9758   -0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -1.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9145   -1.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.3893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3945    0.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -1.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          2D

 51 55  0  0  0  0  0  0  0  0999 V2000
    2.6684    6.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    4.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    3.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    4.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    1.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    7.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    6.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    5.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    4.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    5.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643    4.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    3.3311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204    1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361   -0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -0.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -0.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    2.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    3.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    3.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982    5.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    3.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    1.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -3.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -5.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030   -3.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400   -5.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -2.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8  3  1  0
 14 24  1  1
 10  5  1  0
 23 16  1  0
 14  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  6
  4 32  1  0
  4 33  1  0
  5 34  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  6
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  1
 13 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
M  END


  Mrv1652309092213392D          

 25 29  0  0  1  0            999 V2000
   -1.5177    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1346    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    1.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7720    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.2012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5782    0.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9758   -0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -1.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9145   -1.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.3893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3945    0.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -1.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0284099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)C[C@@H](O)[C@@]31NC2=CC=C(OC)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O3/c1-3-12-6-11-7-15-18(12)22(9-11)10-17(23)20(15)19(24)14-8-13(25-2)4-5-16(14)21-20/h4-5,8,11-12,15,17-18,21,23H,3,6-7,9-10H2,1-2H3/t11-,12-,15+,17+,18-,20-/m0/s1

> <INCHI_KEY>
DSABJRUCTHPZJA-ADDQASITSA-N

> <FORMULA>
C20H26N2O3

> <MOLECULAR_WEIGHT>
342.439

> <EXACT_MASS>
342.194342705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.010606028923846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2S,3'R,5'R,8'S,9'S)-9'-ethyl-5'-hydroxy-5-methoxy-1,3-dihydro-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0^{3,8}]undecane]-3-one

> <JCHEM_LOGP>
2.4176643249999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.058714845933427

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767767655051495

> <JCHEM_PKA_STRONGEST_BASIC>
8.410981282525837

> <JCHEM_POLAR_SURFACE_AREA>
61.800000000000004

> <JCHEM_REFRACTIVITY>
96.51629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,3'R,5'R,8'S,9'S)-9'-ethyl-5'-hydroxy-5-methoxy-1H-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0^{3,8}]undecane]-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.833   1.497   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.683   0.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.221   0.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.251   2.458   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.753   1.966   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.308   1.957   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.960   0.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.079   0.018   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.821  -1.305   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.959   0.381   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.680  -2.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.216  -2.302   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.440  -3.237   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.135  -0.727   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.470   0.776   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.003   0.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.920   2.159   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.450   1.983   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.063   0.570   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.593   0.394   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.510   1.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.145  -0.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.615  -0.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.461  -1.510   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.073  -2.923   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7   15   24                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23   14   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆N₂O₃

Average Mass

342.4390 Da

Monoisotopic Mass

342.19434 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)C[C@@H](O)[C@@]31NC2=CC=C(OC)C=C2C1=O

InChI Identifier

InChI=1S/C20H26N2O3/c1-3-12-6-11-7-15-18(12)22(9-11)10-17(23)20(15)19(24)14-8-13(25-2)4-5-16(14)21-20/h4-5,8,11-12,15,17-18,21,23H,3,6-7,9-10H2,1-2H3/t11-,12-,15+,17+,18-,20-/m0/s1

InChI Key

DSABJRUCTHPZJA-ADDQASITSA-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
Tabernaemontana corymbosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizidines

Sub Class

Not Available

Direct Parent

Quinolizidines

Alternative Parents

Substituents

Quinolizidine
Quinolidine
Indole or derivatives
Dihydroindole
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Secondary aliphatic/aromatic amine
Benzenoid
Piperidine
Vinylogous amide
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Ketone
Secondary alcohol
Azacycle
Ether
Secondary amine
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

59006883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122179179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one (NP0284099)

MOL for NP0284099 ((1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one)

3D MOL for NP0284099 ((1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one)

3D SDF for NP0284099 ((1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one)

3D-SDF for NP0284099 ((1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one)

PDB for NP0284099 ((1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one)

3D PDB for NP0284099 ((1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one)

SMILES for NP0284099 ((1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one)

INCHI for NP0284099 ((1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one)

Structure for NP0284099 ((1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one)

3D Structure for NP0284099 ((1's,2s,3'r,5'r,8's,9's)-9'-ethyl-5'-hydroxy-5-methoxy-1h-7'-azaspiro[indole-2,4'-tricyclo[5.3.1.0³,⁸]undecan]-3-one)