NP-MRD: Showing NP-Card for Hydratoperidinin (NP0065951)

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Record Information

Version

2.0

Created at

2022-04-28 10:07:41 UTC

Updated at

2022-04-28 10:07:42 UTC

NP-MRD ID

NP0065951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hydratoperidinin

Description

Hydratoperidinin belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Hydratoperidinin is found in Corbicula japonica . Hydratoperidinin was first documented in 2005 (PMID: 16180810). Based on a literature review very few articles have been published on Hydratoperidinin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212072D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282212072D          

 47 49  0  0  1  0            999 V2000
    5.6091   -5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -3.8973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0414   -3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -2.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7491   -4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -4.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144   -2.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -2.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -4.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -5.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765   -6.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -7.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   -7.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709   -8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504   -8.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944   -9.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589  -10.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384  -10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028  -11.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823  -11.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468  -12.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263  -12.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942  -12.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297  -12.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502  -13.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351  -12.3551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3996  -11.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791  -11.5152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6367  -10.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710  -11.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556  -12.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406  -11.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610  -11.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050  -11.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118  -13.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149  -13.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974  -10.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -9.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -7.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -6.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -6.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  6 11  1  6  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  1  0  0  0
  1 15  1  0  0  0  0
 15 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  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 30 41  1  0  0  0  0
 30 42  1  0  0  0  0
 26 43  1  0  0  0  0
 19 44  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0065951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\[C@]3(O)C(C)(C)C[C@H](O)C[C@@]3(C)O)=C2)[C@](C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1

> <INCHI_KEY>
OUSTUFWOJHCUGD-VSWVFQEASA-N

> <FORMULA>
C39H52O8

> <MOLECULAR_WEIGHT>
648.837

> <EXACT_MASS>
648.366218634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.99627887486021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R)-4-[(3E,5E,7E,9E)-3,10-dimethyl-11-[(2Z)-5-oxo-4-[(E)-2-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]-2,5-dihydrofuran-2-ylidene]undeca-1,3,5,7,9-pentaen-1-ylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
4.089133827666667

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.952045259024455

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.868791238458567

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7374406217126017

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
192.20940000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R)-4-[(3E,5E,7E,9E)-3,10-dimethyl-11-[(2Z)-5-oxo-4-[(E)-2-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-ylidene]undeca-1,3,5,7,9-pentaen-1-ylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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      10.470  -9.585   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.804  -8.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.804  -7.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.277  -5.828   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.267  -4.648   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.784  -4.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.310  -6.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.321  -7.542   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.465  -8.573   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.106  -9.067   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.774  -3.736   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.813  -6.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.064  -4.880   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.287  -7.542   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.470 -11.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.716 -12.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.240 -13.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.145 -14.741   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.519 -16.148   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.988 -16.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.361 -17.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.830 -17.876   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.203 -19.283   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.672 -19.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.045 -20.851   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.514 -21.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.887 -22.419   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.356 -22.580   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.176 -22.741   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.802 -24.148   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.334 -24.309   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.239 -23.063   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.613 -21.656   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.081 -21.495   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.188 -19.959   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.133 -20.547   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.771 -23.224   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.676 -21.978   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.207 -22.139   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.049 -20.571   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.582 -24.823   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.588 -25.673   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.608 -19.766   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.424 -17.393   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.700 -13.495   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.224 -12.030   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.760 -11.554   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   14                                             
CONECT    4    3    5   12   13                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6                                                            
CONECT   12    4                                                            
CONECT   13    4                                                            
CONECT   14    3                                                            
CONECT   15    1   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   45                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   41   42                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   30                                                            
CONECT   42   30                                                            
CONECT   43   26                                                            
CONECT   44   19                                                            
CONECT   45   17   46                                                       
CONECT   46   45   15   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₂O₈

Average Mass

648.8370 Da

Monoisotopic Mass

648.36622 Da

IUPAC Name

(1S,3R)-4-[(3E,5E,7E,9E)-3,10-dimethyl-11-[(2Z)-5-oxo-4-[(E)-2-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]-2,5-dihydrofuran-2-ylidene]undeca-1,3,5,7,9-pentaen-1-ylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl acetate

Traditional Name

(1S,3R)-4-[(3E,5E,7E,9E)-3,10-dimethyl-11-[(2Z)-5-oxo-4-[(E)-2-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-ylidene]undeca-1,3,5,7,9-pentaen-1-ylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\[C@]3(O)C(C)(C)C[C@H](O)C[C@@]3(C)O)=C2)[C@](C)(O)C1

InChI Identifier

InChI=1S/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1

InChI Key

OUSTUFWOJHCUGD-VSWVFQEASA-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
Corbicula japonica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Cyclohexanol
Cyclitol or derivatives
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Enol ester
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
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	5.5	ALOGPS
logP	4.09	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	192.21 m³·mol⁻¹	ChemAxon
Polarizability	76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023243

Chemspider ID

9774684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11599926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maoka T, Fujiwara Y, Hashimoto K, Akimoto N: Structure of new carotenoids from corbicula clam Corbicula japonica. J Nat Prod. 2005 Sep;68(9):1341-4. doi: 10.1021/np058053n. [PubMed:16180810 ]

Showing NP-Card for Hydratoperidinin (NP0065951)

MOL for NP0065951 (Hydratoperidinin)

3D MOL for NP0065951 (Hydratoperidinin)

3D SDF for NP0065951 (Hydratoperidinin)

3D-SDF for NP0065951 (Hydratoperidinin)

PDB for NP0065951 (Hydratoperidinin)

3D PDB for NP0065951 (Hydratoperidinin)

SMILES for NP0065951 (Hydratoperidinin)

INCHI for NP0065951 (Hydratoperidinin)

Structure for NP0065951 (Hydratoperidinin)

3D Structure for NP0065951 (Hydratoperidinin)