NP-MRD: Showing NP-Card for (-)-Ferotocotrimer C (NP0076558)

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Record Information

Version

2.0

Created at

2022-04-28 21:45:01 UTC

Updated at

2022-04-28 21:45:01 UTC

NP-MRD ID

NP0076558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Ferotocotrimer C

Description

(1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0¹,¹⁴.0³,¹².0⁴,⁹]Docosane-18,4'-tricyclo[7.4.0.0²,⁶]Tridecane]-1',3,6',8',9,11,15-heptaen-17-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (-)-Ferotocotrimer C is found in Euryale ferox . Based on a literature review very few articles have been published on (1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0¹,¹⁴.0³,¹².0⁴,⁹]Docosane-18,4'-tricyclo[7.4.0.0²,⁶]Tridecane]-1',3,6',8',9,11,15-heptaen-17-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223452D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282223452D          

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M  END
> <DATABASE_ID>
NP0076558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C1=C2C[C@]2(O1)C(=O)C(C)=C(C)[C@@]13OC4=C(C)C(C)=C5O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC5=C4C[C@@]21CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3

> <INCHI_IDENTIFIER>
InChI=1S/C86H142O6/c1-57(2)31-22-34-60(7)37-25-40-63(10)43-28-48-81(19)51-46-72-74-55-84-54-53-83(21,50-30-45-65(12)42-27-39-62(9)36-24-33-59(5)6)92-86(84,91-79(74)69(16)67(14)76(72)88-81)71(18)70(17)80(87)85(84)56-75-73-47-52-82(20,89-77(73)66(13)68(15)78(75)90-85)49-29-44-64(11)41-26-38-61(8)35-23-32-58(3)4/h57-65H,22-56H2,1-21H3/t60-,61-,62-,63-,64-,65-,81-,82-,83-,84+,85+,86+/m1/s1

> <INCHI_KEY>
XGVMASJYFHMXGH-RHDVRMCPSA-N

> <FORMULA>
C86H142O6

> <MOLECULAR_WEIGHT>
1272.076

> <EXACT_MASS>
1271.080642292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
234

> <JCHEM_AVERAGE_POLARIZABILITY>
165.57730222209878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0^{1,14}.0^{3,12}.0^{4,9}]docosane-18,4'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),3,7',9,11,15-heptaen-17-one

> <ALOGPS_LOGP>
10.04

> <JCHEM_LOGP>
29.35590585

> <ALOGPS_LOGS>
-8.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.051501196766262

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
391.6489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0^{1,14}.0^{3,12}.0^{4,9}]docosane-18,4'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),3,7',9,11,15-heptaen-17-one

> <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     -19.623   7.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.675   8.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.252   9.681   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.303  10.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.880  12.323   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.932  13.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.509  14.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.561  16.178   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.138  17.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.663  17.820   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.190  18.819   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.767  20.247   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.819  21.460   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.395  22.888   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.920  23.103   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.447  24.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.405  12.537   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -20.929   6.224   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -20.875   4.685   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -19.515   3.962   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.984   1.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.290   1.161   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.714   0.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -22.020  -0.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -23.379  -0.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -23.433   1.513   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.605   2.775   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -22.627   3.391   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -24.793   2.236   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -24.685  -0.842   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -21.966  -2.288   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -20.606  -3.011   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.300  -2.195   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.354  -0.656   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.836  -4.344   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -20.606  -5.678   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.836  -7.012   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -20.606  -8.345   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -19.836  -9.679   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.606 -11.013   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -19.836 -12.346   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -20.606 -13.680   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -19.836 -15.014   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.606 -16.347   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -19.836 -17.681   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.606 -19.015   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -19.836 -20.348   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -22.146 -19.015   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -22.146 -13.680   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -22.146  -8.345   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -21.281  -4.395   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -19.462   2.423   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -20.768   1.607   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -21.629   0.330   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -22.127   2.330   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -22.181   3.869   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -23.541   4.592   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -22.704   0.902   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -18.077   3.098   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -17.008   1.990   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -17.731   0.630   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -19.247   0.898   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -16.915  -0.676   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -15.375  -0.622   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -14.652   0.738   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -15.469   2.044   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -14.746   3.403   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -13.206   3.457   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -12.390   2.151   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -13.113   0.791   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -11.006   1.476   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -11.057   2.921   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -9.723   2.151   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -8.389   2.921   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -7.056   2.151   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -7.056   0.611   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -5.722   2.921   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -4.388   2.151   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -3.055   2.921   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.721   2.151   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -0.387   2.921   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.946   2.151   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       2.280   2.921   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       3.614   2.151   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       4.947   2.921   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       3.614   0.611   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -1.721   0.611   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -14.559  -1.928   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -17.637  -2.036   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -18.209   4.778   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -18.263   6.317   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -20.653   8.184   0.000  0.00  0.00           C+0
CONECT    1    2   18   91   92                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5                                                            
CONECT   18    1   19                                                       
CONECT   19   18   20   28   56                                             
CONECT   20   19   21   52   90                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   19                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24   32                                                       
CONECT   32   31   33   35   51                                             
CONECT   33   32   34                                                       
CONECT   34   33   23                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   50                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   42                                                            
CONECT   50   38                                                            
CONECT   51   32                                                            
CONECT   52   20   53   59   62                                             
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   58                                                  
CONECT   56   55   19   57                                                  
CONECT   57   56                                                            
CONECT   58   55                                                            
CONECT   59   52   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   52                                                       
CONECT   63   61   64   89                                                  
CONECT   64   63   65   88                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   60   67                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71   72                                             
CONECT   70   69   65                                                       
CONECT   71   69                                                            
CONECT   72   69   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81   87                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   80                                                            
CONECT   88   64                                                            
CONECT   89   63                                                            
CONECT   90   20   91                                                       
CONECT   91   90    1                                                       
CONECT   92    1                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₆H₁₄₂O₆

Average Mass

1272.0760 Da

Monoisotopic Mass

1271.08064 Da

IUPAC Name

(1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0^{1,14}.0^{3,12}.0^{4,9}]docosane-18,4'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),3,7',9,11,15-heptaen-17-one

Traditional Name

(1S,7R,11'R,14R,18R,21R)-7,7',8',10,11,11',15,16,21-nonamethyl-7,11',21-tris[(4R,8R)-4,8,12-trimethyltridecyl]-5',8,10',13,22-pentaoxaspiro[pentacyclo[12.4.4.0^{1,14}.0^{3,12}.0^{4,9}]docosane-18,4'-tricyclo[7.4.0.0^{2,6}]tridecane]-1'(9'),2'(6'),3,7',9,11,15-heptaen-17-one

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C1=C2C[C@]2(O1)C(=O)C(C)=C(C)[C@@]13OC4=C(C)C(C)=C5O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC5=C4C[C@@]21CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3

InChI Identifier

InChI=1S/C86H142O6/c1-57(2)31-22-34-60(7)37-25-40-63(10)43-28-48-81(19)51-46-72-74-55-84-54-53-83(21,50-30-45-65(12)42-27-39-62(9)36-24-33-59(5)6)92-86(84,91-79(74)69(16)67(14)76(72)88-81)71(18)70(17)80(87)85(84)56-75-73-47-52-82(20,89-77(73)66(13)68(15)78(75)90-85)49-29-44-64(11)41-26-38-61(8)35-23-32-58(3)4/h57-65H,22-56H2,1-21H3/t60-,61-,62-,63-,64-,65-,81-,82-,83-,84+,85+,86+/m1/s1

InChI Key

XGVMASJYFHMXGH-RHDVRMCPSA-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
Euryale ferox	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Xanthene
Dibenzopyran
1-benzopyran
Benzopyran
Chromane
Coumaran
Ketal
Cyclohexenone
Alkyl aryl ether
Benzenoid
Oxane
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	10.04	ALOGPS
logP	29.36	ChemAxon
logS	-8.7	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	391.65 m³·mol⁻¹	ChemAxon
Polarizability	165.58 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163100589

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Ferotocotrimer C (NP0076558)

MOL for NP0076558 ((-)-Ferotocotrimer C)

3D MOL for NP0076558 ((-)-Ferotocotrimer C)

3D SDF for NP0076558 ((-)-Ferotocotrimer C)

3D-SDF for NP0076558 ((-)-Ferotocotrimer C)

PDB for NP0076558 ((-)-Ferotocotrimer C)

3D PDB for NP0076558 ((-)-Ferotocotrimer C)

SMILES for NP0076558 ((-)-Ferotocotrimer C)

INCHI for NP0076558 ((-)-Ferotocotrimer C)

Structure for NP0076558 ((-)-Ferotocotrimer C)

3D Structure for NP0076558 ((-)-Ferotocotrimer C)