NP-MRD: Showing NP-Card for Stellettazole A (NP0073953)

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Record Information

Version

2.0

Created at

2022-04-28 19:09:57 UTC

Updated at

2022-04-28 19:09:57 UTC

NP-MRD ID

NP0073953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stellettazole A

Description

(2E,4S,7E)-N-{2-[1-(3-carbamimidamidopropyl)-3-methyl-2,3-dihydro-1H-imidazol-4-yl]ethyl}-4,8,12-trimethyltrideca-2,7,11-trienimidic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Stellettazole A is found in Stelletta sp. Based on a literature review very few articles have been published on (2E,4S,7E)-N-{2-[1-(3-carbamimidamidopropyl)-3-methyl-2,3-dihydro-1H-imidazol-4-yl]ethyl}-4,8,12-trimethyltrideca-2,7,11-trienimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221092D          

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M  END

     RDKit          3D

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 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(=O)NCCC1=CN(CCCNC(N)=N)CN1C

> <INCHI_IDENTIFIER>
InChI=1S/C26H46N6O/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-14-25(33)29-17-15-24-19-32(20-31(24)5)18-8-16-30-26(27)28/h9,11,13-14,19,23H,6-8,10,12,15-18,20H2,1-5H3,(H,29,33)(H4,27,28,30)/b14-13+,22-11+/t23-/m0/s1

> <INCHI_KEY>
ZYXTZSCLBGQPQI-MOKKUGEZSA-N

> <FORMULA>
C26H46N6O

> <MOLECULAR_WEIGHT>
458.695

> <EXACT_MASS>
458.373310125

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.443607160213396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4S,7E)-N-{2-[1-(3-carbamimidamidopropyl)-3-methyl-2,3-dihydro-1H-imidazol-4-yl]ethyl}-4,8,12-trimethyltrideca-2,7,11-trienamide

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.141958261666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22872161803041

> <JCHEM_PKA_STRONGEST_BASIC>
12.173089282707254

> <JCHEM_POLAR_SURFACE_AREA>
97.48

> <JCHEM_REFRACTIVITY>
154.16059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S,7E)-N-{2-[1-(3-carbamimidamidopropyl)-3-methyl-2H-imidazol-4-yl]ethyl}-4,8,12-trimethyltrideca-2,7,11-trienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.873   6.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.968   7.720   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.594   9.127   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.126   9.288   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.031   8.042   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.752  10.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.847  11.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.474  13.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.568  14.593   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.195  16.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.290  17.246   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.758  17.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.853  18.331   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.321  18.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.416  19.416   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.116  19.255   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.021  20.500   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.742  17.848   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.132  15.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.005  13.508   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.247   5.067   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.741   4.747   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.580   3.215   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.986   2.589   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -5.017   3.733   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -6.548   3.572   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.088   3.215   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.755   3.215   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.423   3.215   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       4.089   0.905   0.000  0.00  0.00           N+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12                                                            
CONECT   20    8                                                            
CONECT   21    1   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Value	Source
(2E,4S,7E)-N-{2-[1-(3-carbamimidamidopropyl)-3-methyl-2,3-dihydro-1H-imidazol-4-yl]ethyl}-4,8,12-trimethyltrideca-2,7,11-trienimidate	Generator

Chemical Formula

C₂₆H₄₆N₆O

Average Mass

458.6950 Da

Monoisotopic Mass

458.37331 Da

IUPAC Name

(2E,4S,7E)-N-{2-[1-(3-carbamimidamidopropyl)-3-methyl-2,3-dihydro-1H-imidazol-4-yl]ethyl}-4,8,12-trimethyltrideca-2,7,11-trienamide

Traditional Name

(2E,4S,7E)-N-{2-[1-(3-carbamimidamidopropyl)-3-methyl-2H-imidazol-4-yl]ethyl}-4,8,12-trimethyltrideca-2,7,11-trienamide

CAS Registry Number

Not Available

SMILES

C[C@@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(=O)NCCC1=CN(CCCNC(N)=N)CN1C

InChI Identifier

InChI=1S/C26H46N6O/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-14-25(33)29-17-15-24-19-32(20-31(24)5)18-8-16-30-26(27)28/h9,11,13-14,19,23H,6-8,10,12,15-18,20H2,1-5H3,(H,29,33)(H4,27,28,30)/b14-13+,22-11+/t23-/m0/s1

InChI Key

ZYXTZSCLBGQPQI-MOKKUGEZSA-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
Stelletta sp.	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
4-imidazoline
Guanidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Enamine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.27	ALOGPS
logP	3.14	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	16.23	ChemAxon
pKa (Strongest Basic)	12.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.48 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	154.16 m³·mol⁻¹	ChemAxon
Polarizability	56.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

153274325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Stellettazole A (NP0073953)

MOL for NP0073953 (Stellettazole A)

3D MOL for NP0073953 (Stellettazole A)

3D SDF for NP0073953 (Stellettazole A)

3D-SDF for NP0073953 (Stellettazole A)

PDB for NP0073953 (Stellettazole A)

3D PDB for NP0073953 (Stellettazole A)

SMILES for NP0073953 (Stellettazole A)

INCHI for NP0073953 (Stellettazole A)

Structure for NP0073953 (Stellettazole A)

3D Structure for NP0073953 (Stellettazole A)