NP-MRD: Showing NP-Card for (3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one (NP0324366)

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Record Information

Version

2.0

Created at

2022-09-12 04:24:06 UTC

Updated at

2022-09-12 04:24:06 UTC

NP-MRD ID

NP0324366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(3S)-3-[(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one is found in Halocynthia roretzi. Based on a literature review very few articles have been published on (3S)-3-[(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206242D          

 44 45  0  0  1  0            999 V2000
  -11.4529   14.3211    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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 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  0
 34 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
M  END


  Mrv1652309122206242D          

 44 45  0  0  1  0            999 V2000
  -11.4529   14.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2599   14.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8119   13.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5570   13.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3020   12.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0471   11.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2401   11.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5991   10.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3442   10.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8962    9.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6413    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8343    8.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1933    8.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9384    7.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4904    6.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2355    5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7875    5.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5945    5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5326    4.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0846    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8297    3.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3817    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1887    2.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1267    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3198    1.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6788    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4238    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6169    0.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9759   -0.2691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.5279    0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3084   -0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5634   -1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0784   -2.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3884   -1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6433   -0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4520   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2017   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6189   14.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6477   13.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4358   13.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8738   14.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3218   15.4488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.5767   16.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5148   15.2773    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  3  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  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324366

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33,41,43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,40+/m0/s1

> <INCHI_KEY>
AEOORGIQHLESFZ-KEKDYJADSA-N

> <FORMULA>
C40H52O4

> <MOLECULAR_WEIGHT>
596.852

> <EXACT_MASS>
596.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.27963073860042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
7.988653384666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.722741218451727

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.811218091460969

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1704640069741257

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
194.07280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -21.379  26.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.885  27.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -23.916  25.909   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.440  24.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.964  22.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.488  21.515   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.982  21.194   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -23.518  20.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -23.042  18.906   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.073  17.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -23.597  16.297   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.091  15.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -24.628  15.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -24.152  13.687   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.182  12.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -24.706  11.078   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -25.737   9.934   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -27.243  10.254   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -25.261   8.469   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -26.291   7.325   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -25.815   5.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -26.846   4.716   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -28.352   5.036   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -26.370   3.251   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -24.864   2.931   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -27.400   2.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -26.924   0.642   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -25.418   0.322   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -27.955  -0.502   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -28.985   0.642   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -26.709  -1.408   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -27.185  -2.872   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -26.280  -4.118   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -28.725  -2.872   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -29.201  -1.408   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -30.710  -1.712   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -30.243  -0.274   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -25.422  26.229   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.476  24.690   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -26.947  26.014   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -25.898  27.693   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -24.867  28.838   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -25.343  30.302   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -23.361  28.518   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4   38                                                  
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   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   35                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    3   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    2                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₄

Average Mass

596.8520 Da

Monoisotopic Mass

596.38656 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33,41,43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,40+/m0/s1

InChI Key

AEOORGIQHLESFZ-KEKDYJADSA-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
Halocynthia roretzi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Enol
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	7.99	ChemAxon
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	194.07 m³·mol⁻¹	ChemAxon
Polarizability	74.28 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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162903439

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one (NP0324366)

MOL for NP0324366 ((3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one)

3D MOL for NP0324366 ((3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one)

3D SDF for NP0324366 ((3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one)

3D-SDF for NP0324366 ((3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one)

PDB for NP0324366 ((3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one)

3D PDB for NP0324366 ((3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one)

SMILES for NP0324366 ((3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one)

INCHI for NP0324366 ((3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one)

Structure for NP0324366 ((3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one)

3D Structure for NP0324366 ((3s)-3-[(2z,4e,6e,8e,10e,12e,14e,16e)-3-hydroxy-19-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one)