NP-MRD: Showing NP-Card for Myrmicarin 430A (NP0070146)

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Record Information

Version

2.0

Created at

2022-04-28 15:24:39 UTC

Updated at

2022-04-28 15:24:39 UTC

NP-MRD ID

NP0070146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myrmicarin 430A

Description

Mirmicarin 430A belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Myrmicarin 430A is found in Myrmicaria opaciventris. Based on a literature review very few articles have been published on Mirmicarin 430A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217252D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282217252D          

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M  END
> <DATABASE_ID>
NP0070146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1[C@@H](C)[C@H](C2=C3CC[C@H]4CCCC(N34)=C2CC)[C@]2(CC)[C@H]1C1=CC[C@H]3CCC=C2N13

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N2/c1-5-21-18(4)28(27-22(6-2)23-12-8-10-19-14-16-24(27)31(19)23)30(7-3)26-13-9-11-20-15-17-25(29(21)30)32(20)26/h13,17-21,28-29H,5-12,14-16H2,1-4H3/t18-,19-,20-,21-,28-,29-,30-/m1/s1

> <INCHI_KEY>
CIYZOYCLZBLINL-BYEVUQQSSA-N

> <FORMULA>
C30H42N2

> <MOLECULAR_WEIGHT>
430.68

> <EXACT_MASS>
430.33479936

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.25449847215867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,9R,10S,11R,12R,13S)-9,12-diethyl-10-[(7R)-2-ethyl-11-azatricyclo[5.3.1.0^{4,11}]undeca-1,3-dien-3-yl]-11-methyl-14-azatetracyclo[6.5.1.0^{4,14}.0^{9,13}]tetradeca-1,7-diene

> <ALOGPS_LOGP>
7.93

> <JCHEM_LOGP>
6.602694029000001

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.447431407690763

> <JCHEM_POLAR_SURFACE_AREA>
8.17

> <JCHEM_REFRACTIVITY>
137.7455

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,9R,10S,11R,12R,13S)-9,12-diethyl-10-[(7R)-2-ethyl-11-azatricyclo[5.3.1.0^{4,11}]undeca-1,3-dien-3-yl]-11-methyl-14-azatetracyclo[6.5.1.0^{4,14}.0^{9,13}]tetradeca-1,7-diene

> <JCHEM_VEBER_RULE>
1

$$$$

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       6.287  -1.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.678  -2.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.144  -2.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.806  -0.988   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.130  -0.202   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.272   1.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.597   2.118   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.258   3.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.915   4.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.115   2.348   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.619   1.986   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.557   3.102   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.897   5.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.221   6.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.564   5.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.582   4.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.739   3.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.130   1.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.644  -0.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.301   0.034   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.023  -0.753   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.004  -2.292   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.339  -3.046   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.663  -2.260   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.820  -3.277   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.211  -4.691   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.677  -4.549   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.490   0.519   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.027   1.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.464  -3.957   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.710  -5.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.789  -0.880   0.000  0.00  0.00           C+0
CONECT    1    2    5   32                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   19   28                                             
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    7                                                       
CONECT   19    4   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28    4   29                                                       
CONECT   29   28                                                            
CONECT   30    2   31                                                       
CONECT   31   30                                                            
CONECT   32    1                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂N₂

Average Mass

430.6800 Da

Monoisotopic Mass

430.33480 Da

IUPAC Name

(4R,9R,10S,11R,12R,13S)-9,12-diethyl-10-[(7R)-2-ethyl-11-azatricyclo[5.3.1.0^{4,11}]undeca-1,3-dien-3-yl]-11-methyl-14-azatetracyclo[6.5.1.0^{4,14}.0^{9,13}]tetradeca-1,7-diene

Traditional Name

(4R,9R,10S,11R,12R,13S)-9,12-diethyl-10-[(7R)-2-ethyl-11-azatricyclo[5.3.1.0^{4,11}]undeca-1,3-dien-3-yl]-11-methyl-14-azatetracyclo[6.5.1.0^{4,14}.0^{9,13}]tetradeca-1,7-diene

CAS Registry Number

Not Available

SMILES

CC[C@@H]1[C@@H](C)[C@H](C2=C3CC[C@H]4CCCC(N34)=C2CC)[C@]2(CC)[C@H]1C1=CC[C@H]3CCC=C2N13

InChI Identifier

InChI=1S/C30H42N2/c1-5-21-18(4)28(27-22(6-2)23-12-8-10-19-14-16-24(27)31(19)23)30(7-3)26-13-9-11-20-15-17-25(29(21)30)32(20)26/h13,17-21,28-29H,5-12,14-16H2,1-4H3/t18-,19-,20-,21-,28-,29-,30-/m1/s1

InChI Key

CIYZOYCLZBLINL-BYEVUQQSSA-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
Myrmicaria opaciventris	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

11-noriridane monoterpenoid
Aromatic monoterpenoid
Pyrrolizine
Tetrahydropyridine
N-alkylpyrrolidine
Substituted pyrrole
Heteroaromatic compound
Pyrroline
Pyrrolidine
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Enamine
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	7.93	ALOGPS
logP	6.6	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	8.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.75 m³·mol⁻¹	ChemAxon
Polarizability	53.25 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

Chemspider ID

75587077

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102513559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Myrmicarin 430A (NP0070146)

MOL for NP0070146 (Myrmicarin 430A)

3D MOL for NP0070146 (Myrmicarin 430A)

3D SDF for NP0070146 (Myrmicarin 430A)

3D-SDF for NP0070146 (Myrmicarin 430A)

PDB for NP0070146 (Myrmicarin 430A)

3D PDB for NP0070146 (Myrmicarin 430A)

SMILES for NP0070146 (Myrmicarin 430A)

INCHI for NP0070146 (Myrmicarin 430A)

Structure for NP0070146 (Myrmicarin 430A)

3D Structure for NP0070146 (Myrmicarin 430A)