NP-MRD: Showing NP-Card for 2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate (NP0196136)

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Record Information

Version

2.0

Created at

2022-09-04 14:09:10 UTC

Updated at

2022-09-04 14:09:10 UTC

NP-MRD ID

NP0196136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate

Description

2-[8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbut-2-enoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate is found in Ajuga ciliata and Ajuga decumbens. 2-[8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151514222D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004151514222D          

 45 48  0  0  0  0            999 V2000
    7.3189   -4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -4.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912   -4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -4.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577   -3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549   -2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -2.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    2.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    1.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    2.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    0.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -2.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336   -3.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -4.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -2.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908   -1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    0.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842   -1.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 12  1  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  2  0  0  0  0
 17 19  1  0  0  0  0
 15 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  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 36 39  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC(CC1(C)C(C)CC(OC(C)=O)C2(COC(C)=O)C1C(CCC21CO1)OC(=O)C(C)=CC)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9-10,14,21,25-27,29H,11-13,15-18H2,1-8H3

> <INCHI_KEY>
BGAZAIQJEALJJF-UHFFFAOYSA-N

> <FORMULA>
C34H46O11

> <MOLECULAR_WEIGHT>
630.731

> <EXACT_MASS>
630.304012301

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.29298180224743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.578771409666665

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.589669125021467

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203661358775402

> <JCHEM_POLAR_SURFACE_AREA>
144.03

> <JCHEM_REFRACTIVITY>
162.42570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2H-furan-3-yl)ethyl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      13.662  -7.522   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.361  -8.345   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.997  -7.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.696  -8.453   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.934  -6.091   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.236  -5.268   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.571  -5.376   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.508  -3.837   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.144  -3.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.082  -1.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.608  -1.789   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.550  -0.116   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.054   0.213   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.513   1.023   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.008   0.694   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.971   1.833   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.439   3.300   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.402   4.439   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.943   3.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.541  -0.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.371   0.757   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.961   1.376   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.791   2.906   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.782   4.446   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.381   3.525   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.577  -1.912   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.110  -3.379   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.605  -3.708   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.568  -2.569   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.036  -1.102   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.569  -0.634   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.707   0.403   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.147  -4.518   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.679  -5.985   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.716  -7.124   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.175  -6.314   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.707  -7.781   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.744  -8.920   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.138  -5.175   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.810  -3.014   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.908  -1.477   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.400  -1.096   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.969   0.335   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.224  -2.397   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.241  -3.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   26                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   26   30                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   10   27                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   20   31   32                                             
CONECT   31   30   32                                                       
CONECT   32   31   30                                                       
CONECT   33   27   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40    8   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-[8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₆O₁₁

Average Mass

630.7310 Da

Monoisotopic Mass

630.30401 Da

IUPAC Name

2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl 2-methylbut-2-enoate

Traditional Name

2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-5-yl]-1-(5-oxo-2H-furan-3-yl)ethyl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC(CC1(C)C(C)CC(OC(C)=O)C2(COC(C)=O)C1C(CCC21CO1)OC(=O)C(C)=CC)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C34H46O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9-10,14,21,25-27,29H,11-13,15-18H2,1-8H3

InChI Key

BGAZAIQJEALJJF-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
Ajuga ciliata	LOTUS Database	35616633
Ajuga decumbens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Fatty acid ester
2-furanone
Fatty acyl
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
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	4.3	ALOGPS
logP	4.58	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	144.03 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	162.43 m³·mol⁻¹	ChemAxon
Polarizability	66.29 Å³	ChemAxon
Number of Rings	4	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

75072011

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate (NP0196136)

MOL for NP0196136 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate)

3D MOL for NP0196136 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate)

3D SDF for NP0196136 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate)

3D-SDF for NP0196136 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate)

PDB for NP0196136 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate)

3D PDB for NP0196136 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate)

SMILES for NP0196136 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate)

INCHI for NP0196136 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate)

Structure for NP0196136 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate)

3D Structure for NP0196136 (2-[8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-[(2-methylbut-2-enoyl)oxy]-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2h-furan-3-yl)ethyl 2-methylbut-2-enoate)