NP-MRD: Showing NP-Card for [17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate (NP0330461)

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Record Information

Version

1.0

Created at

2022-09-12 15:50:14 UTC

Updated at

2022-09-12 15:50:14 UTC

NP-MRD ID

NP0330461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate

Description

[17-(Acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]Nonadec-3-en-8-yl]methyl pentadec-5-enoate 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. [17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate is found in Wikstroemia retusa. [17-(Acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]Nonadec-3-en-8-yl]methyl pentadec-5-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504342D          

 62 67  0  0  0  0            999 V2000
   -1.0046   10.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    9.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3429    8.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    8.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    7.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4903    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2106    5.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7399    4.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9802   -3.2155    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
 10  9  1  4  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 61 62  1  0  0  0  0
M  END

     RDKit          3D

138143  0  0  0  0  0  0  0  0999 V2000
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   -2.4389   -4.3932   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8406    1.5337   -3.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161504342D          

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M  END
> <DATABASE_ID>
NP0330461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC=CCCCC(=O)OCC12OC1C1C3OC4(OC3(C(OC(C)=O)C(C)C1(O4)C1C=C(C)C(=O)C1(O)C2O)C(C)=C)C=CC=CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H76O11/c1-8-10-12-14-16-18-20-21-23-25-27-29-31-40(53)57-34-47-44(59-47)41-45-50(35(3)4)43(58-38(7)52)37(6)51(41,39-33-36(5)42(54)49(39,56)46(47)55)62-48(60-45,61-50)32-30-28-26-24-22-19-17-15-13-11-9-2/h23,25-26,28,30,32-33,37,39,41,43-46,55-56H,3,8-22,24,27,29,31,34H2,1-2,4-7H3

> <INCHI_KEY>
YUDODVIHLKUPET-UHFFFAOYSA-N

> <FORMULA>
C51H76O11

> <MOLECULAR_WEIGHT>
865.158

> <EXACT_MASS>
864.538763267

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
103.18172875201596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
11.334930041333333

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.385537559595939

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.647340770195607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8642670448137304

> <JCHEM_POLAR_SURFACE_AREA>
150.35

> <JCHEM_REFRACTIVITY>
240.42930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.875  19.838   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.369  18.379   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.879  18.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.373  16.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.884  16.318   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.378  14.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.888  14.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.382  13.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.366  11.942   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.860  10.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.370  10.182   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.864   8.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.848   7.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.342   6.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.326   4.950   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.815   5.252   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.820   3.492   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.804   2.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.298   0.876   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.715   1.477   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.398   0.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.570  -1.591   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.969  -2.668   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -11.498  -4.383   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.441  -4.462   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.827  -3.926   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.392  -2.583   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.718  -0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.006   0.867   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.473  -0.575   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.346   0.694   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -11.683   2.084   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.555   3.353   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.148   2.205   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.143  -2.119   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.379  -3.818   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -13.626  -1.703   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.727  -2.779   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.007  -0.211   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.882  -2.282   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.799  -3.376   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.423  -2.684   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.054  -3.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.656  -1.162   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.562  -0.078   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.176  -0.913   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.237   0.308   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.806   0.492   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.813   1.669   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.441  -6.002   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.107  -6.772   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.774  -6.002   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.440  -6.772   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.106  -6.002   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.773  -6.772   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.439  -6.002   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.105  -6.772   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.228  -6.002   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.562  -6.772   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.896  -6.002   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.229  -6.772   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.563  -6.002   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   48                                             
CONECT   20   19   21                                                       
CONECT   21   20   19   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   36   50                                             
CONECT   26   25   27                                                       
CONECT   27   26   22   28   40                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   23   36   37                                             
CONECT   36   35   25                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   27   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   40   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   19   49                                                  
CONECT   49   48                                                            
CONECT   50   25   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Value	Source
[17-(Acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0,.0,.0,.0,]nonadec-3-en-8-yl]methyl pentadec-5-enoic acid	Generator
[17-(Acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoic acid	Generator

Chemical Formula

C₅₁H₇₆O₁₁

Average Mass

865.1580 Da

Monoisotopic Mass

864.53876 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC=CCCCC(=O)OCC12OC1C1C3OC4(OC3(C(OC(C)=O)C(C)C1(O4)C1C=C(C)C(=O)C1(O)C2O)C(C)=C)C=CC=CCCCCCCCCC

InChI Identifier

InChI=1S/C51H76O11/c1-8-10-12-14-16-18-20-21-23-25-27-29-31-40(53)57-34-47-44(59-47)41-45-50(35(3)4)43(58-38(7)52)37(6)51(41,39-33-36(5)42(54)49(39,56)46(47)55)62-48(60-45,61-50)32-30-28-26-24-22-19-17-15-13-11-9-2/h23,25-26,28,30,32-33,37,39,41,43-46,55-56H,3,8-22,24,27,29,31,34H2,1-2,4-7H3

InChI Key

YUDODVIHLKUPET-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
Wikstroemia retusa	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
Glycidol ester
Dioxepane
1,3-dioxepane
Fatty acid ester
Carboxylic acid orthoester
Ortho ester
Meta-dioxane
Dicarboxylic acid or derivatives
Fatty acyl
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
1,2-diol
Orthocarboxylic acid derivative
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Dialkyl ether
Oxirane
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	7.3	ALOGPS
logP	11.33	ChemAxon
logS	-6.9	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	28	ChemAxon
Refractivity	240.43 m³·mol⁻¹	ChemAxon
Polarizability	103.18 Å³	ChemAxon
Number of Rings	6	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 [17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate (NP0330461)

MOL for NP0330461 ([17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate)

3D MOL for NP0330461 ([17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate)

3D SDF for NP0330461 ([17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate)

3D-SDF for NP0330461 ([17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate)

PDB for NP0330461 ([17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate)

3D PDB for NP0330461 ([17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate)

SMILES for NP0330461 ([17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate)

INCHI for NP0330461 ([17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate)

Structure for NP0330461 ([17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate)

3D Structure for NP0330461 ([17-(acetyloxy)-6,7-dihydroxy-4,18-dimethyl-5-oxo-16-(prop-1-en-2-yl)-14-(trideca-1,3-dien-1-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl]methyl pentadec-5-enoate)