NP-MRD: Showing NP-Card for {6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate (NP0148721)

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Record Information

Version

2.0

Created at

2022-09-02 04:30:44 UTC

Updated at

2022-09-02 04:30:45 UTC

NP-MRD ID

NP0148721

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate

Description

{6,7-Dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]Nonadec-3-en-8-yl}methyl hexadecanoate belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. {6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate is found in Daphne oleoides. {6,7-Dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]Nonadec-3-en-8-yl}methyl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503462D          

 63 70  0  0  0  0            999 V2000
   13.8277   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6856   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1145   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8290   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5435   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2580   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1158   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8303   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5448   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5448   -0.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4240   -4.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6603   -5.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0768   -3.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3415   -4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 58 63  1  0  0  0  0
M  END

     RDKit          3D

129136  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004181503462D          

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M  END
> <DATABASE_ID>
NP0148721

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC12OC1C1C3OC4(OC3(C(OC(=O)C=CC3=CC=CC=C3)C(C)C1(O4)C1C=C(C)C(=O)C1(O)C2O)C(C)=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C52H66O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-29-40(53)58-33-48-45(60-48)42-46-50(34(2)3)44(59-41(54)31-30-37-25-20-18-21-26-37)36(5)51(42,39-32-35(4)43(55)49(39,57)47(48)56)63-52(61-46,62-50)38-27-22-19-23-28-38/h18-23,25-28,30-32,36,39,42,44-47,56-57H,2,6-17,24,29,33H2,1,3-5H3

> <INCHI_KEY>
ROQRYYKZDFSIMF-UHFFFAOYSA-N

> <FORMULA>
C52H66O11

> <MOLECULAR_WEIGHT>
867.089

> <EXACT_MASS>
866.460512945

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
98.95349324473736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
11.257008976666667

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.385537502490717

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6473403757258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.864267046224744

> <JCHEM_POLAR_SURFACE_AREA>
150.35

> <JCHEM_REFRACTIVITY>
236.97969999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      25.812  -3.881   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.145  -3.111   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.479  -3.881   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.813  -3.111   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.146  -3.881   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.480  -3.111   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.814  -3.881   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.147  -3.111   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.481  -3.881   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.815  -3.111   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.149  -3.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.482  -3.111   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.816  -3.881   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.150  -3.111   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.483  -3.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.817  -3.111   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      45.817  -1.571   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      47.151  -3.881   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      48.484  -3.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.818  -3.881   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      48.950  -5.153   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      50.340  -5.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      51.988  -5.611   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      52.770  -7.194   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      54.349  -8.049   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      54.633  -7.028   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      54.423  -5.340   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      53.192  -4.651   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.888  -5.543   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.688  -4.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      50.619  -7.279   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      49.204  -7.886   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      47.971  -6.964   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      48.152  -5.435   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      46.555  -7.571   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      46.374  -9.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.958  -9.708   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.777 -11.237   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.361 -11.844   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      42.128 -10.922   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.310  -9.393   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.725  -8.786   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.002  -8.238   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      53.622  -8.802   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      51.304  -9.611   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      52.143 -10.902   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.766  -9.692   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      53.192  -3.111   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      54.477  -2.262   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      54.067  -0.778   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      55.027   0.426   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      52.529  -0.709   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      51.680   0.577   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      51.988  -2.150   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      50.974  -0.991   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      50.486  -2.493   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      49.526  -1.289   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      56.143  -7.329   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      57.160  -6.172   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      58.670  -6.473   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      59.164  -7.932   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      58.148  -9.089   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      56.637  -8.788   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   56                                             
CONECT   21   20   22                                                       
CONECT   22   21   20   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   44   58                                             
CONECT   27   26   28                                                       
CONECT   28   27   23   29   48                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   31   24   44   45                                             
CONECT   44   43   26                                                       
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   28   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   48   55   56                                             
CONECT   55   54                                                            
CONECT   56   54   20   57                                                  
CONECT   57   56                                                            
CONECT   58   26   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

View in JSmol

Synonyms

Value	Source
{6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0,.0,.0,.0,]nonadec-3-en-8-yl}methyl hexadecanoic acid	Generator
{6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoic acid	Generator

Chemical Formula

C₅₂H₆₆O₁₁

Average Mass

867.0890 Da

Monoisotopic Mass

866.46051 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC12OC1C1C3OC4(OC3(C(OC(=O)C=CC3=CC=CC=C3)C(C)C1(O4)C1C=C(C)C(=O)C1(O)C2O)C(C)=C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C52H66O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-29-40(53)58-33-48-45(60-48)42-46-50(34(2)3)44(59-41(54)31-30-37-25-20-18-21-26-37)36(5)51(42,39-32-35(4)43(55)49(39,57)47(48)56)63-52(61-46,62-50)38-27-22-19-23-28-38/h18-23,25-28,30-32,36,39,42,44-47,56-57H,2,6-17,24,29,33H2,1,3-5H3

InChI Key

ROQRYYKZDFSIMF-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
Daphne oleoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
Cinnamic acid or derivatives
Cinnamic acid ester
Glycidol ester
Styrene
1,3-dioxepane
Carboxylic acid orthoester
Dioxepane
Fatty acid ester
Ortho ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Meta-dioxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Orthocarboxylic acid derivative
Carboxylic acid ester
Ketone
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Oxirane
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Organic oxide
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	6.75	ALOGPS
logP	11.26	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	150.35 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	236.98 m³·mol⁻¹	ChemAxon
Polarizability	98.95 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate (NP0148721)

MOL for NP0148721 ({6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

3D MOL for NP0148721 ({6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

3D SDF for NP0148721 ({6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

3D-SDF for NP0148721 ({6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

PDB for NP0148721 ({6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

3D PDB for NP0148721 ({6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

SMILES for NP0148721 ({6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

INCHI for NP0148721 ({6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

Structure for NP0148721 ({6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

3D Structure for NP0148721 ({6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-17-[(3-phenylprop-2-enoyl)oxy]-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)