NP-MRD: Showing NP-Card for (3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one (NP0211800)

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Record Information

Version

2.0

Created at

2022-09-05 10:13:44 UTC

Updated at

2022-09-05 10:13:44 UTC

NP-MRD ID

NP0211800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

Description

Crassostreaxanthin a belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Thus, crassostreaxanthin a is considered to be an isoprenoid. (3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one is found in Corbicula sandai, Magallana gigas and Meretrix petechialis. Based on a literature review very few articles have been published on Crassostreaxanthin a.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212132D          

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M  END

     RDKit          3D

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 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 39 90  1  0
 40 91  1  0
 40 92  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
M  END


  Mrv1652309052212132D          

 44 45  0  0  1  0            999 V2000
   -3.4849  -15.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698  -15.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903  -15.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343  -14.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192  -13.8768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9442  -13.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991  -13.0922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9838  -12.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317  -12.6072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0837  -11.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797  -11.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727  -12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178  -12.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207  -11.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756  -10.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137  -11.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617  -11.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547  -11.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973  -10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -9.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043  -10.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563  -10.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633  -10.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -9.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   -9.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773  -10.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -9.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -9.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334   -8.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3403   -9.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953   -9.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -8.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   -7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7415   -6.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345   -6.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935   -5.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005   -6.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6525   -5.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554   -6.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034   -7.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969   -7.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601   -8.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643  -13.0922    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  3  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  9 44  1  0  0  0  0
  5 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211800

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1

> <INCHI_KEY>
KFNGKYUGHHQDEE-AXWOCEAUSA-N

> <FORMULA>
C40H54O4

> <MOLECULAR_WEIGHT>
598.868

> <EXACT_MASS>
598.402210219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.63260911639755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11E,13E,15E)-1-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

> <JCHEM_LOGP>
7.930071345000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.722741218451727

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.568773875998673

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1699260967336005

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
192.64880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11E,13E,15E)-1-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.505 -29.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.410 -28.556   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.942 -28.717   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.784 -27.149   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.689 -25.903   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.229 -25.903   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.705 -24.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.170 -23.963   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.459 -23.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.490 -22.389   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.429 -22.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.922 -22.709   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.446 -24.174   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.892 -21.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.368 -20.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.386 -21.885   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.355 -20.741   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.849 -21.061   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.182 -19.916   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.294 -18.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.688 -20.236   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.719 -19.092   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.225 -19.412   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.255 -18.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.762 -18.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.238 -20.053   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.792 -17.444   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.298 -17.764   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.329 -16.619   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.835 -16.939   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.311 -18.404   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.866 -15.795   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.896 -14.651   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.927 -13.506   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.451 -12.041   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.944 -11.721   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.481 -10.897   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.988 -11.217   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.018 -10.073   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.463 -12.682   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.433 -13.826   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.541 -14.896   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.166 -15.343   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.213 -24.439   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   44                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   34   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₄

Average Mass

598.8680 Da

Monoisotopic Mass

598.40221 Da

IUPAC Name

(3E,5E,7E,9E,11E,13E,15E)-1-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1

InChI Key

KFNGKYUGHHQDEE-AXWOCEAUSA-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

Species Name	Source	Reference
Corbicula sandai	LOTUS Database	35616633
Magallana gigas	LOTUS Database	35616633
Meretrix petechialis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Oxolane
Ketone
Secondary alcohol
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	7.93	ChemAxon
pKa (Strongest Acidic)	18.57	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	192.65 m³·mol⁻¹	ChemAxon
Polarizability	73.63 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

C00023166

Chemspider ID

10474678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23428096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one (NP0211800)

MOL for NP0211800 ((3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one)

3D MOL for NP0211800 ((3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one)

3D SDF for NP0211800 ((3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one)

3D-SDF for NP0211800 ((3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one)

PDB for NP0211800 ((3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one)

3D PDB for NP0211800 ((3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one)

SMILES for NP0211800 ((3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one)

INCHI for NP0211800 ((3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one)

Structure for NP0211800 ((3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one)

3D Structure for NP0211800 ((3e,5e,7e,9e,11e,13e,15e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one)