NP-MRD: Showing NP-Card for (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate (NP0293115)

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Record Information

Version

2.0

Created at

2022-09-10 00:57:34 UTC

Updated at

2022-09-10 00:57:35 UTC

NP-MRD ID

NP0293115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate

Description

Thapsivillosin A belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate is found in Thapsia villosa. (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate was first documented in 1994 (PMID: 8110203). Based on a literature review a small amount of articles have been published on Thapsivillosin A (PMID: 9742222) (PMID: 7578042) (PMID: 7575419).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202572D          

 44 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 28 69  1  0
M  END


  Mrv1652309102202572D          

 44 46  0  0  1  0            999 V2000
   -1.4332    0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0202   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.5386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4201   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1541   -0.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -1.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1939   -2.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8352   -2.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -2.4569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6754   -2.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524   -3.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -4.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -5.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -5.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -2.4569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7188   -2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -3.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -1.6526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5878   -1.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1007   -1.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -0.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650   -1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 11  1  1  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O12/c1-11-16(5)27(35)41-24-18(7)22-23(25(24)42-28(36)17(6)12-2)30(9,44-19(8)33)14-20(40-21(34)13-15(3)4)32(39)26(22)43-29(37)31(32,10)38/h11-13,20,23-26,38-39H,14H2,1-10H3/b16-11-,17-12-/t20-,23+,24-,25-,26-,30-,31+,32+/m0/s1

> <INCHI_KEY>
LWNKGMGHTUCOSK-OKZDCDEASA-N

> <FORMULA>
C32H42O12

> <MOLECULAR_WEIGHT>
618.676

> <EXACT_MASS>
618.267626792

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
64.52536556772722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.7074762426666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.498327230945986

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.135323136964534

> <JCHEM_PKA_STRONGEST_BASIC>
-4.307887119139491

> <JCHEM_POLAR_SURFACE_AREA>
171.95999999999998

> <JCHEM_REFRACTIVITY>
156.2375

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-4H,5H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.675   0.352   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.446   1.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.012   2.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.783   3.961   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.192   1.478   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.625   2.040   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.038  -0.045   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.166  -1.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.651  -0.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.192   0.846   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.499  -1.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.039  -1.881   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.888  -0.596   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.372  -1.005   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.576  -0.045   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.441  -2.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.829  -4.034   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.964  -2.314   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.999  -3.085   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.159  -4.098   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.657  -4.586   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.861  -5.546   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.631  -7.069   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.198  -7.632   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.835  -8.029   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.606  -9.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.810 -10.512   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.172 -10.115   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.269  -5.254   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.882  -4.586   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.342  -4.586   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.539  -6.088   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.067  -6.542   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.725  -8.043   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.061  -5.494   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.539  -3.085   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.097  -2.544   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.188  -3.392   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.565  -2.703   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.657  -1.166   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.851  -3.552   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.228  -2.863   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.758  -5.089   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.381  -5.778   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   37                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   36                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   12   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   21   30                                                       
CONECT   30   29   31   32   36                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   11   37                                                  
CONECT   37   36    8   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₂

Average Mass

618.6760 Da

Monoisotopic Mass

618.26763 Da

IUPAC Name

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-4H,5H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)C=C(C)C

InChI Identifier

InChI=1S/C32H42O12/c1-11-16(5)27(35)41-24-18(7)22-23(25(24)42-28(36)17(6)12-2)30(9,44-19(8)33)14-20(40-21(34)13-15(3)4)32(39)26(22)43-29(37)31(32,10)38/h11-13,20,23-26,38-39H,14H2,1-10H3/b16-11-,17-12-/t20-,23+,24-,25-,26-,30-,31+,32+/m0/s1

InChI Key

LWNKGMGHTUCOSK-OKZDCDEASA-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
Thapsia villosa	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
Fatty acyl
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.71	ChemAxon
pKa (Strongest Acidic)	11.14	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	171.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	156.24 m³·mol⁻¹	ChemAxon
Polarizability	64.53 Å³	ChemAxon
Number of Rings	3	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

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METLIN ID

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PubChem Compound

129010976

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References

General References

Adams P, East JM, Lee AG, O'Connor CD: Mutational analysis of trans-membrane helices M3, M4, M5 and M7 of the fast-twitch Ca2+-ATPase. Biochem J. 1998 Oct 1;335 ( Pt 1)(Pt 1):131-8. doi: 10.1042/bj3350131. [PubMed:9742222 ]
Khan YM, Wictome M, East JM, Lee AG: Interactions of dihydroxybenzenes with the Ca(2+)-ATPase: separate binding sites for dihydroxybenzenes and sesquiterpene lactones. Biochemistry. 1995 Nov 7;34(44):14385-93. doi: 10.1021/bi00044a015. [PubMed:7578042 ]
Wictome M, Khan YM, East JM, Lee AG: Binding of sesquiterpene lactone inhibitors to the Ca(2+)-ATPase. Biochem J. 1995 Sep 15;310 ( Pt 3)(Pt 3):859-68. doi: 10.1042/bj3100859. [PubMed:7575419 ]
Henderson IM, Starling AP, Wictome M, East JM, Lee AG: Binding of Ca2+ to the (Ca(2+)-Mg2+)-ATPase of sarcoplasmic reticulum: kinetic studies. Biochem J. 1994 Feb 1;297 ( Pt 3)(Pt 3):625-36. doi: 10.1042/bj2970625. [PubMed:8110203 ]
LOTUS database [Link]

Showing NP-Card for (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate (NP0293115)

MOL for NP0293115 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0293115 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0293115 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0293115 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate)

PDB for NP0293115 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0293115 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0293115 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0293115 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate)

Structure for NP0293115 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0293115 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methylbut-2-enoyl)oxy]-8-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl (2z)-2-methylbut-2-enoate)