NP-MRD: Showing NP-Card for 1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate (NP0203488)

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Record Information

Version

2.0

Created at

2022-09-04 22:57:28 UTC

Updated at

2022-09-04 22:57:29 UTC

NP-MRD ID

NP0203488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate

Description

1,4,7'-Tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]Dodecan]-3'-en-5'-yl benzoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate is found in Ruptiliocarpon caracolito. Based on a literature review very few articles have been published on 1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]Dodecan]-3'-en-5'-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200572D          

 60 66  0  0  0  0            999 V2000
    7.8054   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   -0.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5027   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    0.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2918   -3.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5176   -0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3534   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11 13  2  0  0  0  0
  9 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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 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
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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  3 59  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052200572D          

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M  END
> <DATABASE_ID>
NP0203488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C2(C)CC(OC(C)=O)C3C(COC(C)=O)(C(OC(C)=O)C(C)C33C(C)=CC(OC(=O)C4=CC=CC=C4)C4(C)C(CC5(C)CC34OC5=O)OC(C)=O)C2CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H56O14/c1-23-17-34(59-39(52)30-15-13-12-14-16-30)43(10)35(57-28(6)49)20-41(8)21-45(43,60-40(41)53)46(23)25(3)38(58-29(7)50)44(22-55-26(4)47)33-18-31(51)36(54-11)24(2)42(33,9)19-32(37(44)46)56-27(5)48/h12-17,25,32-35,37-38H,18-22H2,1-11H3

> <INCHI_KEY>
JOTXPBFUMHLBIE-UHFFFAOYSA-N

> <FORMULA>
C46H56O14

> <MOLECULAR_WEIGHT>
832.94

> <EXACT_MASS>
832.367006483

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
87.4355198712545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate

> <JCHEM_LOGP>
4.0545064693333295

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47996197925008

> <JCHEM_PKA_STRONGEST_BASIC>
-4.879865742196672

> <JCHEM_POLAR_SURFACE_AREA>
184.1

> <JCHEM_REFRACTIVITY>
212.3618

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      14.570  -1.502   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.062  -0.941   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.395  -1.204   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.272  -0.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.571   0.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.798  -0.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.547   0.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.674   0.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.200   0.009   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.367   1.185   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.635   0.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.171  -0.981   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.896   0.640   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.850  -1.491   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.974  -2.544   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.671  -4.118   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.011  -5.735   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.448  -6.725   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.062  -6.641   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.907  -8.247   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.320  -3.938   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.282  -5.765   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.284  -7.229   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.696  -8.802   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.910  -8.051   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.792  -3.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.213  -5.188   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.502  -2.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.278  -3.198   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.272  -4.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.843  -2.617   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.614  -1.088   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.032  -1.761   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.576  -2.270   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.929  -3.831   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.740  -1.097   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.157  -1.699   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.387  -0.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.201   0.755   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.783   1.358   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.553   0.432   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.833  -0.120   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.045  -0.020   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.417   1.448   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.520   3.038   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.733   4.565   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.789   5.205   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.547   5.939   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.624   2.492   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.160   1.976   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.293   3.772   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.701   0.671   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.393  -0.646   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.064  -0.489   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.505   1.082   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.218   1.857   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.448  -2.097   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.572  -3.150   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.045  -2.704   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      12.538  -3.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   59                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   57                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   28                                                  
CONECT   15   14   16   21   57                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   14   29   53                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   32   43   44   53                                             
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50                                                       
CONECT   50   49   51   52   55                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   42   28   54                                             
CONECT   54   53   55                                                       
CONECT   55   54   50   56                                                  
CONECT   56   55                                                            
CONECT   57   15    6   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58    3   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

View in JSmol

Synonyms

Value	Source
1,4,7'-Tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0,]dodecan]-3'-en-5'-yl benzoic acid	Generator

Chemical Formula

C₄₆H₅₆O₁₄

Average Mass

832.9400 Da

Monoisotopic Mass

832.36701 Da

IUPAC Name

1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate

Traditional Name

1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate

CAS Registry Number

Not Available

SMILES

COC1=C(C)C2(C)CC(OC(C)=O)C3C(COC(C)=O)(C(OC(C)=O)C(C)C33C(C)=CC(OC(=O)C4=CC=CC=C4)C4(C)C(CC5(C)CC34OC5=O)OC(C)=O)C2CC1=O

InChI Identifier

InChI=1S/C46H56O14/c1-23-17-34(59-39(52)30-15-13-12-14-16-30)43(10)35(57-28(6)49)20-41(8)21-45(43,60-40(41)53)46(23)25(3)38(58-29(7)50)44(22-55-26(4)47)33-18-31(51)36(54-11)24(2)42(33,9)19-32(37(44)46)56-27(5)48/h12-17,25,32-35,37-38H,18-22H2,1-11H3

InChI Key

JOTXPBFUMHLBIE-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
Ruptiliocarpon caracolito	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Clerodane diterpenoid
Diterpene lactone
Diterpenoid
Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Caprolactone
Cyclohexenone
Oxepane
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Cyclic ketone
Lactone
Ketone
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	4.05	ChemAxon
pKa (Strongest Acidic)	19.48	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	184.1 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	212.36 m³·mol⁻¹	ChemAxon
Polarizability	87.44 Å³	ChemAxon
Number of Rings	7	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

75239096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate (NP0203488)

MOL for NP0203488 (1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate)

3D MOL for NP0203488 (1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate)

3D SDF for NP0203488 (1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate)

3D-SDF for NP0203488 (1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate)

PDB for NP0203488 (1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate)

3D PDB for NP0203488 (1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate)

SMILES for NP0203488 (1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate)

INCHI for NP0203488 (1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate)

Structure for NP0203488 (1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate)

3D Structure for NP0203488 (1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-5'-yl benzoate)