NP-MRD: Showing NP-Card for 12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal (NP0275103)

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Record Information

Version

2.0

Created at

2022-09-08 22:43:52 UTC

Updated at

2022-09-08 22:43:52 UTC

NP-MRD ID

NP0275103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal

Description

12-Hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal is found in Rhabdastrella globostellata. 12-Hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261503182D          

 43 44  0  0  0  0            999 V2000
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
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 28 84  1  6
 30 85  1  6
 32 86  1  0
 32 87  1  0
 33 88  1  6
 34 89  1  0
 35 90  1  1
 36 91  1  0
 37 92  1  6
 38 93  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
M  END


  Mrv1533004261503182D          

 43 44  0  0  0  0            999 V2000
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    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
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  6 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0275103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)C=O)=CCCC(C)=CC(O)CC=C(C)CCC1C(C)(O)CCC(OC2OCC(O)C(O)C2O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O8/c1-23(11-9-13-26(4)21-36)10-8-12-25(3)20-27(37)16-14-24(2)15-17-29-34(5,6)30(18-19-35(29,7)41)43-33-32(40)31(39)28(38)22-42-33/h10,13-14,20-21,27-33,37-41H,8-9,11-12,15-19,22H2,1-7H3

> <INCHI_KEY>
XGRHDCURGCZZNS-UHFFFAOYSA-N

> <FORMULA>
C35H58O8

> <MOLECULAR_WEIGHT>
606.841

> <EXACT_MASS>
606.413168828

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.18769078750631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.583119782999999

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.386035065362272

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.244950039191409

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5257024073163894

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
172.8930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.517  -4.353   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.527  -6.067   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.057  -0.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.611  -0.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.673  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   22   16   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    6                                                            
CONECT   37    2   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₈

Average Mass

606.8410 Da

Monoisotopic Mass

606.41317 Da

IUPAC Name

12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal

Traditional Name

12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C=O)=CCCC(C)=CC(O)CC=C(C)CCC1C(C)(O)CCC(OC2OCC(O)C(O)C2O)C1(C)C

InChI Identifier

InChI=1S/C35H58O8/c1-23(11-9-13-26(4)21-36)10-8-12-25(3)20-27(37)16-14-24(2)15-17-29-34(5,6)30(18-19-35(29,7)41)43-33-32(40)31(39)28(38)22-42-33/h10,13-14,20-21,27-33,37-41H,8-9,11-12,15-19,22H2,1-7H3

InChI Key

XGRHDCURGCZZNS-UHFFFAOYSA-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
Rhabdastrella globostellata	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
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Cyclohexanol
Fatty acyl
Oxane
Monosaccharide
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Tertiary alcohol
Enal
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Hydrocarbon derivative
Alcohol
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	4.55	ALOGPS
logP	4.58	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	172.89 m³·mol⁻¹	ChemAxon
Polarizability	70.19 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

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

75244428

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal (NP0275103)

MOL for NP0275103 (12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal)

3D MOL for NP0275103 (12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal)

3D SDF for NP0275103 (12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal)

3D-SDF for NP0275103 (12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal)

PDB for NP0275103 (12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal)

3D PDB for NP0275103 (12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal)

SMILES for NP0275103 (12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal)

INCHI for NP0275103 (12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal)

Structure for NP0275103 (12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal)

3D Structure for NP0275103 (12-hydroxy-17-{6-hydroxy-2,2,6-trimethyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]cyclohexyl}-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraenal)