NP-MRD: Showing NP-Card for Goniotortilactam (NP0341855)

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Record Information

Version

2.0

Created at

2024-09-30 06:47:04 UTC

Updated at

2024-10-02 00:04:05 UTC

NP-MRD ID

NP0341855

Natural Product DOI

https://doi.org/10.57994/3343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Goniotortilactam

Description

Based on a literature review very few articles have been published on Goniotortilactam.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06142309182D          

 22 25  0  0  0  0            999 V2000
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -2.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -1.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -1.7057    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C3C(NC(=O)C3=C1)=C(C)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO3/c1-9-10-6-4-5-7-11(10)15-14-12(18(20)19-16(9)14)8-13(21-2)17(15)22-3/h4-8H,1-3H3,(H,19,20)

> <INCHI_KEY>
YKYNKIGEGFRTRO-UHFFFAOYSA-N

> <FORMULA>
C18H15NO3

> <MOLECULAR_WEIGHT>
293.322

> <EXACT_MASS>
293.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.45143898436205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,15-dimethoxy-8-methyl-10-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one

> <JCHEM_LOGP>
3.268917176999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.752591829418849

> <JCHEM_PKA_STRONGEST_BASIC>
-3.913964622025083

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
86.4015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
14,15-dimethoxy-8-methyl-10-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUN-23         0                                  
HETATM    1  O   UNK     0      -1.790   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.655   2.016   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.453   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.335  -1.982   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.479  -3.013   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.159  -4.519   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.304  -5.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.944  -2.537   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.051  -3.607   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.532  -3.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₅NO₃

Average Mass

293.3220 Da

Monoisotopic Mass

293.10519 Da

IUPAC Name

14,15-dimethoxy-8-methyl-10-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one

Traditional Name

14,15-dimethoxy-8-methyl-10-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C3C(NC(=O)C3=C1)=C(C)C1=CC=CC=C21

InChI Identifier

InChI=1S/C18H15NO3/c1-9-10-6-4-5-7-11(10)15-14-12(18(20)19-16(9)14)8-13(21-2)17(15)22-3/h4-8H,1-3H3,(H,19,20)

InChI Key

YKYNKIGEGFRTRO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	surat.lap@mfu.ac.th	Mae Fah Luang University	Surat Laphookhieo	2024-09-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	surat.lap@mfu.ac.th	Mae Fah Luang University	Surat Laphookhieo	2024-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	surat.lap@mfu.ac.th	Mae Fah Luang University	Surat Laphookhieo	2024-09-30	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	surat.lap@mfu.ac.th	Mae Fah Luang University	Surat Laphookhieo	2024-09-30	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	surat.lap@mfu.ac.th	Mae Fah Luang University	Surat Laphookhieo	2024-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C3D6O, experimental)	surat.lap@mfu.ac.th	Mae Fah Luang University	Surat Laphookhieo	2024-09-30	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
tortilipetalus		Not Available

Chemical Taxonomy

Classification

Not classified

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	ChemAxon
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.4 m³·mol⁻¹	ChemAxon
Polarizability	31.45 Å³	ChemAxon
Number of Rings	4	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Goniotortilactam (NP0341855)

MOL for NP0341855 (Goniotortilactam)

3D MOL for NP0341855 (Goniotortilactam)

3D SDF for NP0341855 (Goniotortilactam)

3D-SDF for NP0341855 (Goniotortilactam)

PDB for NP0341855 (Goniotortilactam)

3D PDB for NP0341855 (Goniotortilactam)

SMILES for NP0341855 (Goniotortilactam)

INCHI for NP0341855 (Goniotortilactam)

Structure for NP0341855 (Goniotortilactam)

3D Structure for NP0341855 (Goniotortilactam)