NP-MRD: Showing NP-Card for Isocampheren-9-ene-10-ethylone (NP0331770)

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Record Information

Version

1.0

Created at

2023-08-23 04:01:10 UTC

Updated at

2024-05-09 12:26:18 UTC

NP-MRD ID

NP0331770

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isocampheren-9-ene-10-ethylone

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 08232304012D          

 17 18  0  0  1  0            999 V2000
   -0.7437   -0.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -0.0727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2805   -0.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -0.4214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9945   -1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5087    0.4094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1021    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    3.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    3.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    3.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  9  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 16  1  6  0  0  0
  8 17  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)C[C@H]2CC[C@@]1(C)[C@@]2(C)C\C=C\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-10(15)5-4-7-13(2)11-6-8-14(13,3)12(16)9-11/h4-5,11-12,16H,6-9H2,1-3H3/b5-4+/t11-,12-,13+,14-/m1/s1

> <INCHI_KEY>
DFLAGHVVVSJNAM-AJPHGTLFSA-N

> <FORMULA>
C14H22O2

> <MOLECULAR_WEIGHT>
222.328

> <EXACT_MASS>
222.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-5-[(1S,2R,4R,7S)-2-hydroxy-1,7-dimethylbicyclo[2.2.1]heptan-7-yl]pent-3-en-2-one

> <JCHEM_LOGP>
2.330371126666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.8512109770818

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.6487950260178

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7653559677786971

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
65.42710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-5-[(1S,2R,4R,7S)-2-hydroxy-1,7-dimethylbicyclo[2.2.1]heptan-7-yl]pent-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 23-AUG-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-23         0                                  
HETATM    1  H   UNK     0      -1.388  -0.407   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.128  -0.136   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.524  -1.649   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.289  -0.787   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.856  -2.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.645  -0.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.690   1.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.380   2.292   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.950   0.764   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.191   2.546   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.383   4.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.796   4.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.973   6.345   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.737   7.264   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.387   6.957   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.772   0.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.024   1.562   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   17                                             
CONECT    3    2                                                            
CONECT    4    2    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8    4   10   16                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9                                                            
CONECT   17    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂O₂

Average Mass

222.3280 Da

Monoisotopic Mass

222.16198 Da

IUPAC Name

(3E)-5-[(1S,2R,4R,7S)-2-hydroxy-1,7-dimethylbicyclo[2.2.1]heptan-7-yl]pent-3-en-2-one

Traditional Name

(3E)-5-[(1S,2R,4R,7S)-2-hydroxy-1,7-dimethylbicyclo[2.2.1]heptan-7-yl]pent-3-en-2-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)C[C@H]2CC[C@@]1(C)[C@@]2(C)C\C=C\C(C)=O

InChI Identifier

InChI=1S/C14H22O2/c1-10(15)5-4-7-13(2)11-6-8-14(13,3)12(16)9-11/h4-5,11-12,16H,6-9H2,1-3H3/b5-4+/t11-,12-,13+,14-/m1/s1

InChI Key

DFLAGHVVVSJNAM-AJPHGTLFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2024-05-09	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2024-05-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2024-05-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2024-05-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2024-05-09	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
orellana		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	2.33	ChemAxon
pKa (Strongest Acidic)	19.65	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.43 m³·mol⁻¹	ChemAxon
Polarizability	0 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Isocampheren-9-ene-10-ethylone (NP0331770)

MOL for NP0331770 (Isocampheren-9-ene-10-ethylone)

3D MOL for NP0331770 (Isocampheren-9-ene-10-ethylone)

3D SDF for NP0331770 (Isocampheren-9-ene-10-ethylone)

3D-SDF for NP0331770 (Isocampheren-9-ene-10-ethylone)

PDB for NP0331770 (Isocampheren-9-ene-10-ethylone)

3D PDB for NP0331770 (Isocampheren-9-ene-10-ethylone)

SMILES for NP0331770 (Isocampheren-9-ene-10-ethylone)

INCHI for NP0331770 (Isocampheren-9-ene-10-ethylone)

Structure for NP0331770 (Isocampheren-9-ene-10-ethylone)

3D Structure for NP0331770 (Isocampheren-9-ene-10-ethylone)