NP-MRD: Showing NP-Card for (1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane (NP0296555)

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Record Information

Version

2.0

Created at

2022-09-10 06:12:07 UTC

Updated at

2022-09-10 06:12:07 UTC

NP-MRD ID

NP0296555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane

Description

Homopiptanthine belongs to the class of organic compounds known as ormosia-type alkaloids. These are aloperine alkaloids with a structure based on the ormosanine skeleton. (1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane is found in Bowdichia virgilioides. Based on a literature review very few articles have been published on homopiptanthine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208122D          

 24 29  0  0  1  0            999 V2000
    6.3734    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    1.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    1.2399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8695    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    0.0119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8481   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    2.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    3.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    3.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    2.0944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7564    0.8734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9651    0.2507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5995   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 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  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
 20 21  1  0  0  0  0
 21 16  1  6  0  0  0
  6 21  1  0  0  0  0
 22 14  1  1  0  0  0
 10 22  1  0  0  0  0
  6 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23  4  1  1  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.6349   -0.2947   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127   -1.6794   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -1.5723   -1.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -1.1788   -0.7343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -0.7119   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -0.3553    0.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4808   -0.4183    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272    0.4557    1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4038    1.8437    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    2.0422   -0.2572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2363    3.4608   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    3.4591    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    2.5836   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    1.2084   -0.9085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    0.5420   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298   -0.4539    0.6995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -1.0918    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -2.5857    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -3.0183    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.6023    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.2176    0.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8027    1.0883   -0.0277 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5878   -0.2941    0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5217    0.6093   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    0.1013   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799   -0.3565   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -2.3245   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -2.1983   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.8360   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -2.5943   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.0837   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -1.5651   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -1.3912    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    0.0172    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    0.4805    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    2.4055    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    2.3395    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    2.0295   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    3.9093    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    4.1403   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    4.5052   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    3.2235    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    2.7264   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    3.0154   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    1.2541    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    0.0065   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617   -0.6720    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -0.7902    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329   -2.9618    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -2.9443    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -2.5938    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -4.1219    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.8567    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -3.3672   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -1.2651   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.2931    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -0.9552    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    1.2793    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    1.1651   -1.4436 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
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
  8 23  1  0
 23 24  1  0
 24  1  1  0
 23  4  1  0
 21  6  1  0
 22  6  1  0
 22 10  1  0
 21 16  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
  9 37  1  0
 10 38  1  6
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  6
 22 56  1  1
 23 57  1  1
 24 58  1  0
 24 59  1  0
M  END


  Mrv1652309102208122D          

 24 29  0  0  1  0            999 V2000
    6.3734    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    1.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    1.2399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8695    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    0.0119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8481   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    2.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    3.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    3.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    2.0944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7564    0.8734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9651    0.2507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5995   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 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  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
 20 21  1  0  0  0  0
 21 16  1  6  0  0  0
  6 21  1  0  0  0  0
 22 14  1  1  0  0  0
 10 22  1  0  0  0  0
  6 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23  4  1  1  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCN2C[C@]34CC(C[C@@H]5CCCN(CN6CCCC[C@H]36)[C@@H]45)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/t16-,17?,18-,19+,20+,21+/m0/s1

> <INCHI_KEY>
GFDFZTFQPIBNSQ-XPMJQDLXSA-N

> <FORMULA>
C21H35N3

> <MOLECULAR_WEIGHT>
329.532

> <EXACT_MASS>
329.283098139

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06803426365444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,13S,16S,23R)-7,9,21-triazahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane

> <JCHEM_LOGP>
3.1300867180000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.902640898456834

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
98.81989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,13S,16S,23R)-7,9,21-triazahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      11.897   0.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.158   1.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.973   2.519   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       9.529   1.986   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.212   2.886   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.659   2.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.223   1.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.783  -0.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.283  -0.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.922   0.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.450  -0.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.219   0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.431   1.938   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.871   2.549   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.990   4.111   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.374   4.795   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.511   6.329   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.908   6.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.168   6.091   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.031   4.558   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.634   3.910   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.145   1.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.268   0.468   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.452  -0.516   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   21   22                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16    6                                                  
CONECT   22   14   10    6                                                  
CONECT   23    8    4   24                                                  
CONECT   24   23    1                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₅N₃

Average Mass

329.5320 Da

Monoisotopic Mass

329.28310 Da

IUPAC Name

(1R,2R,13S,16S,23R)-7,9,21-triazahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane

Traditional Name

(1R,2R,13S,16S,23R)-7,9,21-triazahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane

CAS Registry Number

Not Available

SMILES

C1CCN2C[C@]34CC(C[C@@H]5CCCN(CN6CCCC[C@H]36)[C@@H]45)[C@@H]2C1

InChI Identifier

InChI=1S/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/t16-,17?,18-,19+,20+,21+/m0/s1

InChI Key

GFDFZTFQPIBNSQ-XPMJQDLXSA-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
Bowdichia virgilioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ormosia-type alkaloids. These are aloperine alkaloids with a structure based on the ormosanine skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Lupin alkaloids

Sub Class

Aloperine and related alkaloids

Direct Parent

Ormosia-type alkaloids

Alternative Parents

Substituents

Ormosia-type alkaloid
Azaspirodecane
Pyridopyrimidine
Quinolizidine
Quinolidine
1,3-diazinane
Piperidine
Pyridine
Pyrimidine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Aminal
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.13	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.72 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	98.82 m³·mol⁻¹	ChemAxon
Polarizability	40.07 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00026332

Chemspider ID

30772464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91746580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane (NP0296555)

MOL for NP0296555 ((1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane)

3D MOL for NP0296555 ((1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane)

3D SDF for NP0296555 ((1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane)

3D-SDF for NP0296555 ((1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane)

PDB for NP0296555 ((1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane)

3D PDB for NP0296555 ((1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane)

SMILES for NP0296555 ((1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane)

INCHI for NP0296555 ((1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane)

Structure for NP0296555 ((1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane)

3D Structure for NP0296555 ((1r,2r,13s,16s,23r)-7,9,21-triazahexacyclo[11.9.1.1¹,¹⁵.0²,⁷.0⁹,²³.0¹⁶,²¹]tetracosane)