NP-MRD: Showing NP-Card for Proelasnin C1 (NP0332824)

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Record Information

Version

2.0

Created at

2024-04-22 17:50:48 UTC

Updated at

2024-09-03 04:20:24 UTC

NP-MRD ID

NP0332824

Natural Product DOI

https://doi.org/10.57994/2098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Proelasnin C1

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042320272D          

 23 23  0  0  0  0            999 V2000
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1=C(CCCC)C(O)=C(CCCC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O3/c1-4-7-10-11-12-15-18-16(13-8-5-2)19(21)17(14-9-6-3)20(22)23-18/h21H,4-15H2,1-3H3

> <INCHI_KEY>
OXKKBNBCSIQVTO-UHFFFAOYSA-N

> <FORMULA>
C20H34O3

> <MOLECULAR_WEIGHT>
322.489

> <EXACT_MASS>
322.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.27387654984585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dibutyl-6-heptyl-4-hydroxy-2H-pyran-2-one

> <JCHEM_LOGP>
6.600771120666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8241919855129485

> <JCHEM_PKA_STRONGEST_BASIC>
-5.937498425538113

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
97.58099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dibutyl-6-heptyl-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-23         0                                  
HETATM    1  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    9   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   17    5   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₃

Average Mass

322.4890 Da

Monoisotopic Mass

322.25079 Da

IUPAC Name

3,5-dibutyl-6-heptyl-4-hydroxy-2H-pyran-2-one

Traditional Name

3,5-dibutyl-6-heptyl-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCC1=C(CCCC)C(O)=C(CCCC)C(=O)O1

InChI Identifier

InChI=1S/C20H34O3/c1-4-7-10-11-12-15-18-16(13-8-5-2)19(21)17(14-9-6-3)20(22)23-18/h21H,4-15H2,1-3H3

InChI Key

OXKKBNBCSIQVTO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	islam.amin@riken.jp	RIEKN	Islam Adel Abdelhakim Amin	2024-04-22	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
RK18-A0406		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	6.6	ChemAxon
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	97.58 m³·mol⁻¹	ChemAxon
Polarizability	40.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Proelasnin C1 (NP0332824)

MOL for NP0332824 (Proelasnin C1)

3D MOL for NP0332824 (Proelasnin C1)

3D SDF for NP0332824 (Proelasnin C1)

3D-SDF for NP0332824 (Proelasnin C1)

PDB for NP0332824 (Proelasnin C1)

3D PDB for NP0332824 (Proelasnin C1)

SMILES for NP0332824 (Proelasnin C1)

INCHI for NP0332824 (Proelasnin C1)

Structure for NP0332824 (Proelasnin C1)

3D Structure for NP0332824 (Proelasnin C1)