NP-MRD: Showing NP-Card for 9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one (NP0238847)

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Record Information

Version

2.0

Created at

2022-09-06 22:19:25 UTC

Updated at

2022-09-06 22:19:25 UTC

NP-MRD ID

NP0238847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one

Description

SCHEMBL15426971 belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. 9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one is found in Margaritaria indica. SCHEMBL15426971 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510212D          

 28 33  0  0  0  0            999 V2000
    0.4105    0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -0.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -3.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -4.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -4.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -5.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -7.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -7.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -6.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -5.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -1.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 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
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

     RDKit          3D

 55 60  0  0  0  0  0  0  0  0999 V2000
   -2.0490    0.6157   -4.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    0.6544   -3.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    1.6037   -2.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    1.2997   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    1.8332    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.8511    1.1523 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3586    0.8084    1.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    0.1583    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079    0.7411    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -0.0045   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -0.8988   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -1.3785   -1.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548   -0.8088   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7022   -0.9799   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.2847    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522    0.5918    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    0.7546    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    0.0655    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688   -0.4704    0.9030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3987   -0.9646   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.0858   -1.2107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5861   -0.2415   -2.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    0.4047   -0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7383    0.0579   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639   -0.0831    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771   -1.2248    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -1.5344    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -0.2951    0.9543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    2.4109   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.3864   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    2.6841    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    1.3192    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    1.4153    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -0.9514    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    0.2530    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    1.7950    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.6278   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.1849   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437   -2.0708   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953   -1.6770   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -0.4183    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    1.1116    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    1.4477    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -1.2111    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.9498   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.9775   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119    1.4849    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    0.9449   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -0.8018   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665    0.8910    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085   -0.2464    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -0.9029    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225   -2.1049    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -2.2813    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -1.9531   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 22  1  0
 21 22  1  6
 21 20  1  0
 20 19  1  0
 19  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
  3  2  1  0
 18 10  1  0
 23 28  1  0
  4 21  1  0
 18 13  1  0
 23 21  1  0
 20 45  1  0
 20 46  1  0
 19 44  1  1
  6 32  1  1
  5 30  1  0
  5 31  1  0
  3 29  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 27 54  1  0
 27 55  1  0
 26 52  1  0
 26 53  1  0
 25 50  1  0
 25 51  1  0
 24 48  1  0
 24 49  1  0
 23 47  1  1
M  END


  Mrv1533004251510212D          

 28 33  0  0  0  0            999 V2000
    0.4105    0.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -0.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -3.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -4.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -4.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -5.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -6.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -7.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -7.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -6.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -5.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -1.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 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
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1OC23CC(C(CC2=C1)NCCC1=CNC2=CC=CC=C12)N1CCCCC31

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O2/c27-22-12-16-11-19(20-13-23(16,28-22)21-7-3-4-10-26(20)21)24-9-8-15-14-25-18-6-2-1-5-17(15)18/h1-2,5-6,12,14,19-21,24-25H,3-4,7-11,13H2

> <INCHI_KEY>
IWVPJLXKLFDSTF-UHFFFAOYSA-N

> <FORMULA>
C23H27N3O2

> <MOLECULAR_WEIGHT>
377.488

> <EXACT_MASS>
377.210327121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.530174413206154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{[2-(1H-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.9742193209999988

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.172990896819886

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.169141753452394

> <JCHEM_PKA_STRONGEST_BASIC>
10.319630795206873

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
108.60419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[2-(1H-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one

> <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  O   UNK     0       0.766   1.054   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.651  -0.207   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.202  -0.244   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.770  -1.725   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.484  -2.900   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.311  -3.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.978  -4.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.501  -4.261   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.406  -2.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.159  -1.676   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.131  -6.432   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.535  -7.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.688  -8.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.092  -9.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.429  -8.467   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       9.569  -9.503   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.935 -10.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.555 -12.317   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.644 -13.558   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.113 -13.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.493 -11.980   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.405 -10.739   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.305  -2.685   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.841  -2.571   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.509  -1.183   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.642   0.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.106  -0.026   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.438  -1.413   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   28                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    2                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   14   17                                                  
CONECT   23    6   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    4   23                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₇N₃O₂

Average Mass

377.4880 Da

Monoisotopic Mass

377.21033 Da

IUPAC Name

9-{[2-(1H-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one

Traditional Name

9-{[2-(1H-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one

CAS Registry Number

Not Available

SMILES

O=C1OC23CC(C(CC2=C1)NCCC1=CNC2=CC=CC=C12)N1CCCCC31

InChI Identifier

InChI=1S/C23H27N3O2/c27-22-12-16-11-19(20-13-23(16,28-22)21-7-3-4-10-26(20)21)24-9-8-15-14-25-18-6-2-1-5-17(15)18/h1-2,5-6,12,14,19-21,24-25H,3-4,7-11,13H2

InChI Key

IWVPJLXKLFDSTF-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
Margaritaria indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
3-alkylindole
Indole
Indolizidine
Azepane
Aralkylamine
2-furanone
Piperidine
Substituted pyrrole
Benzenoid
N-alkylpyrrolidine
Dihydrofuran
Heteroaromatic compound
Pyrrole
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Lactone
Carboxylic acid ester
Secondary amine
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Secondary aliphatic amine
Carbonyl group
Amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.65	ALOGPS
logP	2.97	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.17	ChemAxon
pKa (Strongest Basic)	10.32	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.6 m³·mol⁻¹	ChemAxon
Polarizability	42.53 Å³	ChemAxon
Number of Rings	6	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

89932282

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one (NP0238847)

MOL for NP0238847 (9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one)

3D MOL for NP0238847 (9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one)

3D SDF for NP0238847 (9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one)

3D-SDF for NP0238847 (9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one)

PDB for NP0238847 (9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one)

3D PDB for NP0238847 (9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one)

SMILES for NP0238847 (9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one)

INCHI for NP0238847 (9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one)

Structure for NP0238847 (9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one)

3D Structure for NP0238847 (9-{[2-(1h-indol-3-yl)ethyl]amino}-14-oxa-7-azatetracyclo[6.6.1.0¹,¹¹.0²,⁷]pentadec-11-en-13-one)