NP-MRD: Showing NP-Card for Comp14 (NP0350929)

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Record Information

Version

2.0

Created at

2025-04-08 16:20:46 UTC

Updated at

2025-07-24 18:36:26 UTC

NP-MRD ID

NP0350929

Natural Product DOI

https://doi.org/10.57994/3914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Comp14

Description

Based on a literature review very few articles have been published on Comp14.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01192318462D          

 20 22  0  0  1  0            999 V2000
    2.5127    1.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    1.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1233    0.4238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6697   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -0.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    0.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -0.7127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2800   -0.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    0.4449    0.0000 O   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
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  6  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 13  1  1  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](O)C12NC(=O)[C@]3(CCCN3C(=N)N1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N5O3/c1-6(2)7(18)12-9(20)14-11(8(19)15-12)4-3-5-17(11)10(13)16-12/h6-7,18H,3-5H2,1-2H3,(H2,13,16)(H,14,20)(H,15,19)/t7-,11-,12?/m1/s1

> <INCHI_KEY>
OEPDCFHRTWQMNC-QEBSFCGZSA-N

> <FORMULA>
C12H19N5O3

> <MOLECULAR_WEIGHT>
281.316

> <EXACT_MASS>
281.148789492

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.99489013938836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-8-[(1R)-1-hydroxy-2-methylpropyl]-6-imino-5,7,9,11-tetraazatricyclo[6.2.2.0^{1,5}]dodecane-10,12-dione

> <JCHEM_LOGP>
-0.6689422682974602

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.633437098866276

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.996854554146026

> <JCHEM_PKA_STRONGEST_BASIC>
8.724410742064427

> <JCHEM_POLAR_SURFACE_AREA>
117.55000000000001

> <JCHEM_REFRACTIVITY>
79.72059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-8-[(1R)-1-hydroxy-2-methylpropyl]-6-imino-5,7,9,11-tetraazatricyclo[6.2.2.0^{1,5}]dodecane-10,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JAN-23         0                                  
HETATM    1  N   UNK     0       4.690   3.026   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.470   1.698   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.139   1.891   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.054   0.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.563   0.791   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.583  -0.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.094  -1.823   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.093  -0.056   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.053   2.251   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       7.763  -1.149   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.346  -2.018   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.447  -3.555   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.489   0.334   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.910   0.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.150  -0.880   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.316  -1.924   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.797  -1.330   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.123  -0.662   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.590   0.704   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.055   0.830   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   19                                             
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11                                                            
CONECT   13    2   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   11   18                                             
CONECT   18   17   19                                                       
CONECT   19   18    4   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₉N₅O₃

Average Mass

281.3160 Da

Monoisotopic Mass

281.14879 Da

IUPAC Name

(1R)-8-[(1R)-1-hydroxy-2-methylpropyl]-6-imino-5,7,9,11-tetraazatricyclo[6.2.2.0^{1,5}]dodecane-10,12-dione

Traditional Name

(1R)-8-[(1R)-1-hydroxy-2-methylpropyl]-6-imino-5,7,9,11-tetraazatricyclo[6.2.2.0^{1,5}]dodecane-10,12-dione

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](O)C12NC(=O)[C@]3(CCCN3C(=N)N1)NC2=O

InChI Identifier

InChI=1S/C12H19N5O3/c1-6(2)7(18)12-9(20)14-11(8(19)15-12)4-3-5-17(11)10(13)16-12/h6-7,18H,3-5H2,1-2H3,(H2,13,16)(H,14,20)(H,15,19)/t7-,11-,12?/m1/s1

InChI Key

OEPDCFHRTWQMNC-QEBSFCGZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	niwakanji0218@gmail.com	University of California, Los Angeles	Kanji Niwa	2025-04-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	niwakanji0218@gmail.com	University of California, Los Angeles	Kanji Niwa	2025-04-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	niwakanji0218@gmail.com	University of California, Los Angeles	Kanji Niwa	2025-04-08	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	niwakanji0218@gmail.com	University of California, Los Angeles	Kanji Niwa	2025-04-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	niwakanji0218@gmail.com	University of California, Los Angeles	Kanji Niwa	2025-04-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	niwakanji0218@gmail.com	University of California, Los Angeles	Kanji Niwa	2025-04-08	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	-0.67	ChemAxon
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	8.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	117.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.72 m³·mol⁻¹	ChemAxon
Polarizability	27.99 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Comp14 (NP0350929)

MOL for NP0350929 (Comp14)

3D MOL for NP0350929 (Comp14)

3D SDF for NP0350929 (Comp14)

3D-SDF for NP0350929 (Comp14)

PDB for NP0350929 (Comp14)

3D PDB for NP0350929 (Comp14)

SMILES for NP0350929 (Comp14)

INCHI for NP0350929 (Comp14)

Structure for NP0350929 (Comp14)

3D Structure for NP0350929 (Comp14)