NP-MRD: Showing NP-Card for (2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene (NP0143446)

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Record Information

Version

2.0

Created at

2022-09-01 22:12:05 UTC

Updated at

2022-09-01 22:12:05 UTC

NP-MRD ID

NP0143446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene

Description

20069-03-8 Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. (2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene is found in Nitraria billardierei, Nitraria komarovii and Nitraria schoberi. Based on a literature review very few articles have been published on 20069-03-8.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 53  0  0  0  0  0  0  0  0999 V2000
    5.9758   -0.3643    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    0.4895    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.9554   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.5797    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.8842   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    0.2239    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.4668    1.6075 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -0.2705    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -0.7425    1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    0.4021    0.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7206   -0.8945    0.5393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8276   -1.5491   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -0.5854   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    0.7837   -1.1020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4681    0.7334    0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9283    0.9615   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -0.0317    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704   -1.4361    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -1.6454    0.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.5180    0.8897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2616    1.1395   -0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    1.0889   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.7811   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8746   -0.7284    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    0.7934    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864    1.6336   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -1.0751    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -1.4187    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.9699    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -1.6149    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -2.4036   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -2.0010   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.4486   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -0.9451   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.4882   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    1.5935    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.9228   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.9680    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    0.2577    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239    0.0391    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   -1.8647   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043   -2.0306    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -2.4543    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.3847    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    0.0537   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    1.5709   -2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    1.7955   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    2.7646   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 15 16  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
 16 17  1  0
 21 14  1  0
  4  5  1  0
 11 20  1  0
  6 10  1  0
  4  8  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  1
 15 36  1  1
 16 37  1  0
 16 38  1  0
 14 35  1  6
 13 33  1  0
 13 34  1  0
 12 31  1  0
 12 32  1  0
 11 30  1  1
 10 29  1  1
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
  7 27  1  0
  9 28  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
M  END


  Mrv1652309022200122D          

 23 28  0  0  1  0            999 V2000
    7.0542    1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444    2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0500    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673    2.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1568    2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3163    2.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    3.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    3.2178    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  2  0  0  0  0
  4  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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
 10  6  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  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CN[C@@H]2[C@H](C1)C1CCC2[C@@H]2N1CCC1=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2/t14-,15?,17?,18-,20+/m1/s1

> <INCHI_KEY>
SBGPASZOVGSOFJ-AFNOLGPFSA-N

> <FORMULA>
C20H25N3

> <MOLECULAR_WEIGHT>
307.441

> <EXACT_MASS>
307.204847817

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.315937476577815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,16S,21R)-4,14,20-triazahexacyclo[13.6.2.0^{2,14}.0^{3,11}.0^{5,10}.0^{16,21}]tricosa-3(11),5,7,9-tetraene

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.6373052183333328

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.367549331878102

> <JCHEM_PKA_STRONGEST_BASIC>
10.173316318704797

> <JCHEM_POLAR_SURFACE_AREA>
31.060000000000002

> <JCHEM_REFRACTIVITY>
92.94269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,16S,21R)-4,14,20-triazahexacyclo[13.6.2.0^{2,14}.0^{3,11}.0^{5,10}.0^{16,21}]tricosa-3(11),5,7,9-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      13.168   2.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.295   3.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.030   4.615   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.637   3.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.216   4.553   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.211   3.386   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.011   2.070   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.510   2.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.775   1.545   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.698   3.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.693   2.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.112   3.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.774   4.360   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.677   5.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.672   4.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.159   4.534   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.154   3.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.662   1.913   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.175   1.626   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.180   2.793   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.190   5.127   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       7.195   6.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.708   6.007   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8    1                                                       
CONECT   10    6   11   21                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   15                                                  
CONECT   21   14   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    5                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅N₃

Average Mass

307.4410 Da

Monoisotopic Mass

307.20485 Da

IUPAC Name

(2S,16S,21R)-4,14,20-triazahexacyclo[13.6.2.0^{2,14}.0^{3,11}.0^{5,10}.0^{16,21}]tricosa-3(11),5,7,9-tetraene

Traditional Name

(2S,16S,21R)-4,14,20-triazahexacyclo[13.6.2.0^{2,14}.0^{3,11}.0^{5,10}.0^{16,21}]tricosa-3(11),5,7,9-tetraene

CAS Registry Number

Not Available

SMILES

C1CN[C@@H]2[C@H](C1)C1CCC2[C@@H]2N1CCC1=C2NC2=CC=CC=C12

InChI Identifier

InChI=1S/C20H25N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2/t14-,15?,17?,18-,20+/m1/s1

InChI Key

SBGPASZOVGSOFJ-AFNOLGPFSA-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
Nitraria billardieri	LOTUS Database	35616633
Nitraria komarovii	LOTUS Database	35616633
Nitraria schoberi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Diazanaphthalene
Quinolidine
3-alkylindole
Naphthyridine
Indole
Aralkylamine
Benzenoid
Piperidine
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
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	2.64	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	16.37	ChemAxon
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	31.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.94 m³·mol⁻¹	ChemAxon
Polarizability	35.32 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

C00028692

Chemspider ID

65064200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129895246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene (NP0143446)

MOL for NP0143446 ((2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene)

3D MOL for NP0143446 ((2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene)

3D SDF for NP0143446 ((2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene)

3D-SDF for NP0143446 ((2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene)

PDB for NP0143446 ((2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene)

3D PDB for NP0143446 ((2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene)

SMILES for NP0143446 ((2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene)

INCHI for NP0143446 ((2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene)

Structure for NP0143446 ((2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene)

3D Structure for NP0143446 ((2s,16s,21r)-4,14,20-triazahexacyclo[13.6.2.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁶,²¹]tricosa-3(11),5,7,9-tetraene)