NP-MRD: Showing NP-Card for beta,beta-Caroten-2-one (NP0065745)

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Record Information

Version

2.0

Created at

2022-04-28 09:56:39 UTC

Updated at

2022-04-28 09:56:39 UTC

NP-MRD ID

NP0065745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta,beta-Caroten-2-one

Description

beta,beta-Caroten-2-one is found in Anisomorpha buprestoides, Carausius morosus, Extatosoma tiaratum and Neohirasea japonica.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211562D          

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M  END

     RDKit          3D

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M  END


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   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6754    8.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008    8.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 25 37  1  0  0  0  0
 21 38  1  0  0  0  0
 16 39  1  0  0  0  0
 12 40  1  0  0  0  0
  5 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCC(=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(41)40(37,9)10/h11-14,16-21,23-24,26-27H,15,22,25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20-,33-21+

> <INCHI_KEY>
YXPMCBGFLULSGQ-WESQTMAVSA-N

> <FORMULA>
C40H54O

> <MOLECULAR_WEIGHT>
550.871

> <EXACT_MASS>
550.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.09150159464892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-one

> <ALOGPS_LOGP>
9.14

> <JCHEM_LOGP>
10.456797738666666

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.83826678219041

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5595791225548385

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
192.30500000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-one

> <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      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      28.007  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.617  -0.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.063  -0.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.061  16.350   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.615  16.350   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    1    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   29                                                            
CONECT   37   25                                                            
CONECT   38   21                                                            
CONECT   39   16                                                            
CONECT   40   12                                                            
CONECT   41    5                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O

Average Mass

550.8710 Da

Monoisotopic Mass

550.41747 Da

IUPAC Name

2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-one

Traditional Name

2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-one

CAS Registry Number

Not Available

SMILES

C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCC(=O)C1(C)C

InChI Identifier

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(41)40(37,9)10/h11-14,16-21,23-24,26-27H,15,22,25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20-,33-21+

InChI Key

YXPMCBGFLULSGQ-WESQTMAVSA-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
Anisomorpha buprestoides	Animalia	KNApSAcK
Carausius morosus	Animalia	KNApSAcK
Extatosoma tiaratum	Animalia	KNApSAcK
Neohirasea japonica	-	KNApSAcK

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	9.14	ALOGPS
logP	10.46	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	19.84	ChemAxon
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.3 m³·mol⁻¹	ChemAxon
Polarizability	71.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for beta,beta-Caroten-2-one (NP0065745)

MOL for NP0065745 (beta,beta-Caroten-2-one)

3D MOL for NP0065745 (beta,beta-Caroten-2-one)

3D SDF for NP0065745 (beta,beta-Caroten-2-one)

3D-SDF for NP0065745 (beta,beta-Caroten-2-one)

PDB for NP0065745 (beta,beta-Caroten-2-one)

3D PDB for NP0065745 (beta,beta-Caroten-2-one)

SMILES for NP0065745 (beta,beta-Caroten-2-one)

INCHI for NP0065745 (beta,beta-Caroten-2-one)

Structure for NP0065745 (beta,beta-Caroten-2-one)

3D Structure for NP0065745 (beta,beta-Caroten-2-one)