NP-MRD: Showing NP-Card for (3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one (NP0261415)

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Record Information

Version

2.0

Created at

2022-09-08 03:51:19 UTC

Updated at

2022-09-08 03:51:19 UTC

NP-MRD ID

NP0261415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

Description

Capsanthone belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, capsanthone is considered to be an isoprenoid. (3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one was first documented in 2015 (PMID: 26369598). Based on a literature review very few articles have been published on Capsanthone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205512D          

 43 44  0  0  1  0            999 V2000
  -10.6459   14.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 39 91  1  0
M  END


  Mrv1652309082205512D          

 43 44  0  0  1  0            999 V2000
  -10.6459   14.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4529   15.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0049   14.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7500   13.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3020   13.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0471   12.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2401   12.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5991   11.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3442   10.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8962   10.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6413    9.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8343    9.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1933    8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9384    8.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4904    7.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2355    6.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7875    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5945    6.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5326    5.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0846    4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8297    3.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3817    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1887    3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1267    2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6788    1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4238    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6169    0.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9759    0.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.5279    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3084    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5634   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0784   -1.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3884   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6433    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4520   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2017    0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8119   14.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8407   13.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6289   14.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0668   15.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5148   16.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7698   16.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7078   15.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  6  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  1  0  0  0  0
 11 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 28 26  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1

> <INCHI_KEY>
RSVFJNWBMXVMGE-LXQXRHSASA-N

> <FORMULA>
C40H54O3

> <MOLECULAR_WEIGHT>
582.869

> <EXACT_MASS>
582.407295599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.8008748385559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

> <JCHEM_LOGP>
8.712871962333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.492102312150475

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897196605926212

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
193.93570000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -19.872  27.953   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.379  28.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.409  27.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.933  25.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.964  24.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.488  23.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.982  22.734   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -23.518  21.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -23.042  20.446   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.073  19.301   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -23.597  17.837   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.091  17.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -24.628  16.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -24.152  15.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.182  14.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -24.706  12.618   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -25.737  11.474   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -27.243  11.794   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -25.261  10.009   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -26.291   8.865   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.815   7.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -26.846   6.256   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -28.352   6.576   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -26.370   4.791   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -27.400   3.647   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -26.924   2.182   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -25.418   1.862   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -27.955   1.038   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -28.985   2.182   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -26.709   0.132   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -27.185  -1.332   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -26.280  -2.578   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -28.725  -1.332   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -29.201   0.132   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -30.710  -0.172   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -30.243   1.266   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -23.916  27.449   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -23.969  25.909   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.441  27.234   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -24.391  28.913   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -23.361  30.058   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -23.837  31.522   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -21.855  29.737   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    3   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₃

Average Mass

582.8690 Da

Monoisotopic Mass

582.40730 Da

IUPAC Name

(3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

Traditional Name

(3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1

InChI Key

RSVFJNWBMXVMGE-LXQXRHSASA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	8.71	ChemAxon
pKa (Strongest Acidic)	18.49	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	193.94 m³·mol⁻¹	ChemAxon
Polarizability	73.8 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023053

Chemspider ID

10381881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21764964

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nishino A, Ichihara T, Takaha T, Kuriki T, Nihei H, Kawamoto K, Yasui H, Maoka T: Accumulation of Paprika Carotenoids in Human Plasma and Erythrocytes. J Oleo Sci. 2015;64(10):1135-42. doi: 10.5650/jos.ess15118. Epub 2015 Sep 15. [PubMed:26369598 ]
LOTUS database [Link]

Showing NP-Card for (3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one (NP0261415)

MOL for NP0261415 ((3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one)

3D MOL for NP0261415 ((3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one)

3D SDF for NP0261415 ((3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one)

3D-SDF for NP0261415 ((3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one)

PDB for NP0261415 ((3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one)

3D PDB for NP0261415 ((3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one)

SMILES for NP0261415 ((3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one)

INCHI for NP0261415 ((3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one)

Structure for NP0261415 ((3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one)

3D Structure for NP0261415 ((3r)-3-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one)