NP-MRD: Showing NP-Card for 20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene (NP0289484)

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Record Information

Version

2.0

Created at

2022-09-09 19:41:33 UTC

Updated at

2022-09-09 19:41:33 UTC

NP-MRD ID

NP0289484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene

Description

20-Methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]Icosa-2,4,6-triene belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene is found in Hunteria zeylanica. Based on a literature review very few articles have been published on 20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]Icosa-2,4,6-triene.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 51  0  0  0  0  0  0  0  0999 V2000
   -0.3863    2.8820    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    1.4643    0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4281    0.6552    0.3143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3848    0.2896    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -1.1792    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -2.1402    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -1.5555   -0.5973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5423   -2.3167   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -1.1323   -1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -0.3152   -0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8627   -0.4827   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -1.5387    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -1.4053    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -0.2444    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    0.8016    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    0.6929   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    1.6343   -0.9199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    1.1779   -0.7921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6115    1.6950   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    1.3227   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.6228    0.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1527    3.1663    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    3.2330    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    3.4872    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.9990    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    0.7745    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    0.7220    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -1.4540    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -1.3300    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -2.5891    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -3.0231    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -1.0798   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -2.9804   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -2.8433   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034   -1.6250   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -0.7133   -2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -2.4834    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -2.2679    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -0.1565    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    1.7307    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    2.4506   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    2.7911   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    1.2847   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    2.3076   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    0.8746   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.9582    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 20  1  6
 20 19  1  0
 19 18  1  0
 18 17  1  1
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  6
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  7 21  1  0
 18  2  1  0
 10 18  1  0
 21 10  1  0
  4  3  1  0
 21  3  1  0
 11 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  1
 20 44  1  0
 20 45  1  0
 19 42  1  0
 19 43  1  0
 17 41  1  0
 15 40  1  0
 14 39  1  0
 13 38  1  0
 12 37  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  7 32  1  6
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 26  1  0
  4 27  1  0
 21 46  1  1
M  END


  Mrv1652309092221412D          

 21 26  0  0  0  0            999 V2000
    0.3756   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -0.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    0.3096    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
  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 10 21  1  0  0  0  0
  7 21  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C23CCC11NC4=CC=CC=C4C11CCC(CCC2)C31

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N/c1-13-18-9-4-5-14-8-10-19(17(14)18)15-6-2-3-7-16(15)21-20(13,19)12-11-18/h2-3,6-7,13-14,17,21H,4-5,8-12H2,1H3

> <INCHI_KEY>
VAICMSVUZDXULU-UHFFFAOYSA-N

> <FORMULA>
C20H25N

> <MOLECULAR_WEIGHT>
279.427

> <EXACT_MASS>
279.198699809

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.19689000672822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
20-methyl-8-azahexacyclo[10.6.1.1^{9,12}.0^{1,9}.0^{2,7}.0^{16,19}]icosa-2,4,6-triene

> <JCHEM_LOGP>
4.086824898666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.572105888739372

> <JCHEM_PKA_STRONGEST_BASIC>
4.309755104492581

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
86.5208

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
20-methyl-8-azahexacyclo[10.6.1.1^{9,12}.0^{1,9}.0^{2,7}.0^{16,19}]icosa-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

$$$$

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       0.701  -3.558   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.773  -2.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.606  -0.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.214  -0.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.865   1.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.917   2.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.373   2.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.917   2.958   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.082   1.941   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.655   0.345   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.182   0.712   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850   2.099   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.385   2.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.253   0.942   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.585  -0.446   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.049  -0.561   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.109  -1.782   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.630  -1.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.331  -2.927   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.146  -2.225   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.133   0.578   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   20   21                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18   21                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2   10   19                                             
CONECT   19   18   20                                                       
CONECT   20   19    3                                                       
CONECT   21   10    7    3                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅N

Average Mass

279.4270 Da

Monoisotopic Mass

279.19870 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1C23CCC11NC4=CC=CC=C4C11CCC(CCC2)C31

InChI Identifier

InChI=1S/C20H25N/c1-13-18-9-4-5-14-8-10-19(17(14)18)15-6-2-3-7-16(15)21-20(13,19)12-11-18/h2-3,6-7,13-14,17,21H,4-5,8-12H2,1H3

InChI Key

VAICMSVUZDXULU-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
Hunteria zeylanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
2,3-cyclopentanoindoline
Aromatic monoterpenoid
Norbornane monoterpenoid
Monoterpenoid
Dihydroindole
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
Azacycle
Secondary amine
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen 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

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

162921753

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene (NP0289484)

MOL for NP0289484 (20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene)

3D MOL for NP0289484 (20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene)

3D SDF for NP0289484 (20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene)

3D-SDF for NP0289484 (20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene)

PDB for NP0289484 (20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene)

3D PDB for NP0289484 (20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene)

SMILES for NP0289484 (20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene)

INCHI for NP0289484 (20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene)

Structure for NP0289484 (20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene)

3D Structure for NP0289484 (20-methyl-8-azahexacyclo[10.6.1.1⁹,¹².0¹,⁹.0²,⁷.0¹⁶,¹⁹]icosa-2,4,6-triene)