NP-MRD: Showing NP-Card for Nitensidine D (NP0081374)

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Record Information

Version

2.0

Created at

2022-04-29 02:20:45 UTC

Updated at

2022-04-29 02:20:46 UTC

NP-MRD ID

NP0081374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nitensidine D

Description

Nitensidine D belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Nitensidine D is found in Pterogyne nitens. Based on a literature review very few articles have been published on nitensidine D.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 34  0  0  0  0  0  0  0  0999 V2000
    4.2846   -2.7242   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -2.0138   -1.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -1.0166   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.1165   -0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.8164   -0.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -0.1700    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.0281    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    1.1401    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    2.3782    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    1.2164    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -0.1658    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.0057    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -0.4369   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -1.0814   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980   -0.2695   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248    0.4017   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294    0.0648    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -1.1421   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    0.7969    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.8338    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -0.9371    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    2.4301   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    2.4151    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    3.2477    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.7204    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.8192   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -0.7964    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -0.6909   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    0.4603    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -0.3810   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507   -1.3487   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -2.0039   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    0.1405    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7607   -1.2583   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616    0.4671   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 15  1  0
 13 12  2  3
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 12 29  1  0
 11 27  1  0
 11 28  1  0
 10 25  1  0
 10 26  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
  7 21  1  0
  6 19  1  0
  6 20  1  0
  5 18  1  0
  4 16  1  0
  4 17  1  0
  2  1  1  0
M  END


  Mrv1652304292204202D          

 14 13  0  0  0  0            999 V2000
    5.7750    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3/c1-9(2)5-4-6-10(3)7-8-14-11(12)13/h5,7H,4,6,8H2,1-3H3,(H4,12,13,14)/b10-7+

> <INCHI_KEY>
WDTUVHUDPPUQMN-JXMROGBWSA-N

> <FORMULA>
C11H21N3

> <MOLECULAR_WEIGHT>
195.31

> <EXACT_MASS>
195.173547688

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.17310345379682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]guanidine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.0617307486666663

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.056261186799347

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
73.5542

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  N   UNK     0      10.780   5.335   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.470   6.668   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       8.470   4.001   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₂₁N₃

Average Mass

195.3100 Da

Monoisotopic Mass

195.17355 Da

IUPAC Name

N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]guanidine

Traditional Name

N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]guanidine

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CNC(N)=N

InChI Identifier

InChI=1S/C11H21N3/c1-9(2)5-4-6-10(3)7-8-14-11(12)13/h5,7H,4,6,8H2,1-3H3,(H4,12,13,14)/b10-7+

InChI Key

WDTUVHUDPPUQMN-JXMROGBWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Pterogyne nitens	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.35	ALOGPS
logP	2.06	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	12.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.55 m³·mol⁻¹	ChemAxon
Polarizability	24.17 Å³	ChemAxon
Number of Rings	0	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

C00047317

Chemspider ID

24623230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nitensidine D

METLIN ID

Not Available

PubChem Compound

45269644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nitensidine D (NP0081374)

MOL for NP0081374 (Nitensidine D)

3D MOL for NP0081374 (Nitensidine D)

3D SDF for NP0081374 (Nitensidine D)

3D-SDF for NP0081374 (Nitensidine D)

PDB for NP0081374 (Nitensidine D)

3D PDB for NP0081374 (Nitensidine D)

SMILES for NP0081374 (Nitensidine D)

INCHI for NP0081374 (Nitensidine D)

Structure for NP0081374 (Nitensidine D)

3D Structure for NP0081374 (Nitensidine D)