NP-MRD: Showing NP-Card for (4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid (NP0217557)

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Record Information

Version

2.0

Created at

2022-09-05 17:56:26 UTC

Updated at

2022-09-05 17:56:26 UTC

NP-MRD ID

NP0217557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid

Description

Zofimarin belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid is found in Parascedosporium putredinis. (4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid was first documented in 2006 (PMID: 16964330). Based on a literature review a small amount of articles have been published on Zofimarin (PMID: 24948947) (PMID: 19249360).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219562D          

 42 46  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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  9 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

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  1 45  1  0
M  END


  Mrv1652309052219562D          

 42 46  0  0  1  0            999 V2000
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   -1.0797   -2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -2.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -3.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -3.2922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5198   -2.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0555   -1.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5440   -1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4049   -0.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8610   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    0.6940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4907    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    1.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    1.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -2.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -3.6810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2455   -4.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -3.8835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6460   -4.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -4.8799    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 15 33  1  0  0  0  0
 23 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
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)[C@@H](O)[C@@H]1OC(=O)\C=C/C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O9/c1-7-8-9-10-25(35)42-28-26(36)29(41-20(5)27(28)39-6)40-17-32-15-22-19(4)11-12-23(22)31(16-34)14-21(32)13-24(18(2)3)33(31,32)30(37)38/h7-10,13,16,18-23,26-29,36H,11-12,14-15,17H2,1-6H3,(H,37,38)/b8-7+,10-9-/t19-,20-,21?,22-,23-,26+,27-,28+,29-,31?,32?,33?/m1/s1

> <INCHI_KEY>
BRDAGCMKJWBIKZ-OSRFYGLNSA-N

> <FORMULA>
C33H46O9

> <MOLECULAR_WEIGHT>
586.722

> <EXACT_MASS>
586.314183061

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.05818830759396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,8R)-9-formyl-2-({[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <JCHEM_LOGP>
4.450906389999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.339741430305985

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.137456961074953

> <JCHEM_PKA_STRONGEST_BASIC>
-3.803226102330165

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
156.3099

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,8R)-9-formyl-2-({[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <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      -4.818  -0.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.237  -2.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.163  -3.212   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.582  -4.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.508  -5.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.016  -5.419   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.596  -3.938   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.942  -6.523   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.551  -6.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.970  -4.663   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.104  -3.560   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.463  -4.285   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.882  -2.804   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.808  -1.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.227  -0.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.577  -1.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.817  -0.188   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.356  -0.254   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.207  -1.537   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.894   1.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.687   2.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.404   1.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.783   0.880   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.211   2.359   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.707   2.727   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.785  -0.943   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.525  -0.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.341   0.975   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.618   2.161   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.257   3.658   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.372   4.719   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.221   4.093   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.967   1.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.781   2.871   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.261   3.297   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.056   4.230   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.537  -5.389   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.118  -6.871   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.192  -7.975   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.625  -7.249   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.206  -8.731   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.287  -9.109   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   40                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27   33                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   26   33                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   15   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   15   23   34                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   12   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    9   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆O₉

Average Mass

586.7220 Da

Monoisotopic Mass

586.31418 Da

IUPAC Name

(4R,5R,8R)-9-formyl-2-({[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

Traditional Name

(4R,5R,8R)-9-formyl-2-({[(2R,3S,4S,5R,6R)-4-[(2Z,4E)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(CC2C=C(C(C)C)C34C(O)=O)C=O)[C@@H](O)[C@@H]1OC(=O)\C=C/C=C/C

InChI Identifier

InChI=1S/C33H46O9/c1-7-8-9-10-25(35)42-28-26(36)29(41-20(5)27(28)39-6)40-17-32-15-22-19(4)11-12-23(22)31(16-34)14-21(32)13-24(18(2)3)33(31,32)30(37)38/h7-10,13,16,18-23,26-29,36H,11-12,14-15,17H2,1-6H3,(H,37,38)/b8-7+,10-9-/t19-,20-,21?,22-,23-,26+,27-,28+,29-,31?,32?,33?/m1/s1

InChI Key

BRDAGCMKJWBIKZ-OSRFYGLNSA-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
Parascedosporium putredinis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Carboxylic acid
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aldehyde
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	4.45	ChemAxon
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	156.31 m³·mol⁻¹	ChemAxon
Polarizability	63.06 Å³	ChemAxon
Number of Rings	5	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

C00015235

Chemspider ID

4978942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6477651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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LOTUS database [Link]

Showing NP-Card for (4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid (NP0217557)

MOL for NP0217557 ((4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D MOL for NP0217557 ((4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D SDF for NP0217557 ((4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D-SDF for NP0217557 ((4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

PDB for NP0217557 ((4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D PDB for NP0217557 ((4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

SMILES for NP0217557 ((4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

INCHI for NP0217557 ((4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

Structure for NP0217557 ((4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)

3D Structure for NP0217557 ((4r,5r,8r)-9-formyl-2-({[(2r,3s,4s,5r,6r)-4-[(2z,4e)-hexa-2,4-dienoyloxy]-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0²,¹¹.0⁴,⁸]tridec-12-ene-1-carboxylic acid)