NP-MRD: Showing NP-Card for 4-acetoxythorectidaeolide A (NP0043588)

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Record Information

Version

1.0

Created at

2021-06-21 00:57:13 UTC

Updated at

2021-06-30 00:19:21 UTC

NP-MRD ID

NP0043588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-acetoxythorectidaeolide A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2409157 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 4-acetoxythorectidaeolide A is found in Hyrtios communis. It was first documented in 2013 (Li, J., et al.). Based on a literature review very few articles have been published on CHEMBL2409157.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102573D          

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     RDKit          3D

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M  END


  Mrv1652306212102573D          

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M  END
> <DATABASE_ID>
NP0043588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C([H])([H])[H])C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C1=C([H])C(=O)OC1([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O5/c1-18(10-13-23-20(3)12-15-25(29)27(23,5)6)8-7-9-19(2)11-14-24(32-21(4)28)22-16-26(30)31-17-22/h8,11,16,24H,7,9-10,12-15,17H2,1-6H3/b18-8+,19-11+/t24-/m1/s1

> <INCHI_KEY>
AEZAGVMKPMJSBP-XFAJUAHPSA-N

> <FORMULA>
C27H38O5

> <MOLECULAR_WEIGHT>
442.596

> <EXACT_MASS>
442.271924324

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.716413364733604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3E,7E)-4,8-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-10-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)deca-3,7-dien-1-yl acetate

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.557989582666664

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.554985218745334

> <JCHEM_PKA_STRONGEST_BASIC>
-6.566839495048167

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
129.00289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3E,7E)-4,8-dimethyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)deca-3,7-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 71  0  0  0  0  0  0  0  0999 V2000
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   -3.1004    2.8115   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237   -0.1346    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.8017    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 16 15  1  0
 24 25  1  6
 22 24  1  0
 24 26  1  0
 15 13  1  0
 22 23  2  0
 21 20  1  0
 18 19  1  0
 13 12  2  0
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  8  9  1  0
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  5  4  1  0
 18 17  2  0
  5 27  1  0
 27 28  2  0
 11 10  1  0
 17 24  1  0
 10  8  1  0
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 32 27  1  0
  8  7  2  0
 29 30  2  0
 17 16  1  0
  4  2  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.796  -3.398  -1.567  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.561  -2.170  -1.956  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.574  -2.170  -2.638  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.960  -1.065  -1.440  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.573   0.201  -1.762  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.151   0.663  -3.183  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.659   0.722  -3.418  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.935   1.722  -3.961  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.516   2.999  -4.507  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.428   1.573  -4.117  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.423   2.671  -3.461  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.338   2.705  -1.957  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.248   2.253  -1.070  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530   1.558  -1.442  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.057   2.504   0.417  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.236   1.448   1.184  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.820   0.037   1.285  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.973  -0.223   1.952  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.766   0.791   2.739  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.582  -1.605   1.997  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.162  -2.469   0.827  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.664  -2.469   0.741  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.045  -3.531   0.630  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.037  -1.096   0.673  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.335  -0.864  -0.815  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.353  -1.228   1.463  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.246   1.130  -0.629  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.573   2.280  -0.622  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.533   2.746   0.761  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.959   3.751   1.137  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.221   1.877   1.547  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.720   0.813   0.738  0.00  0.00           C+0
HETATM   33  H   UNK     0      -4.313  -4.283  -1.949  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.794  -3.363  -2.001  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.741  -3.472  -0.478  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.667   0.089  -1.762  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.549  -0.053  -3.914  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.635   1.622  -3.392  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.130  -0.182  -3.116  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.081   3.224  -5.487  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.303   3.835  -3.833  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.598   2.951  -4.653  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.094   0.597  -3.740  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.206   1.565  -5.193  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.461   2.546  -3.788  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.128   3.656  -3.841  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.549   3.207  -1.573  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.660   0.643  -0.859  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.384   2.213  -1.243  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.568   1.261  -2.493  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.038   2.655   0.880  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.544   3.468   0.544  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.059   1.815   2.204  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.762   1.417   0.735  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.213   1.710   2.947  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.043   0.375   3.714  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.684   1.051   2.203  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.676  -1.530   1.984  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.300  -2.081   2.945  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.567  -2.096  -0.121  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.520  -3.494   0.968  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.945   0.029  -0.975  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.885  -1.708  -1.247  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.588  -0.759  -1.397  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.160  -1.495   2.509  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.933  -0.301   1.460  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.998  -2.009   1.044  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.100   2.812  -1.426  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.324  -0.135   1.113  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.813   0.802   0.801  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   27   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    8    6   39                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8   40   41   42                                             
CONECT   10   11    8   43   44                                             
CONECT   11   12   10   45   46                                             
CONECT   12   13   11   47                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   48   49   50                                             
CONECT   15   16   13   51   52                                             
CONECT   16   15   17   53   54                                             
CONECT   17   18   24   16                                                  
CONECT   18   19   20   17                                                  
CONECT   19   18   55   56   57                                             
CONECT   20   21   18   58   59                                             
CONECT   21   20   22   60   61                                             
CONECT   22   24   23   21                                                  
CONECT   23   22                                                            
CONECT   24   25   22   26   17                                             
CONECT   25   24   62   63   64                                             
CONECT   26   24   65   66   67                                             
CONECT   27    5   28   32                                                  
CONECT   28   27   29   68                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   27   69   70                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END

RDKit          3D

70 71  0  0  0  0  0  0  0  0999 V2000
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 19 56  1  0
 19 57  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 28 68  1  0
 32 69  1  0
 32 70  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₅

Average Mass

442.5960 Da

Monoisotopic Mass

442.27192 Da

IUPAC Name

(1R,3E,7E)-4,8-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-10-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)deca-3,7-dien-1-yl acetate

Traditional Name

(1R,3E,7E)-4,8-dimethyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)deca-3,7-dien-1-yl acetate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C([H])([H])[H])C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C1=C([H])C(=O)OC1([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C27H38O5/c1-18(10-13-23-20(3)12-15-25(29)27(23,5)6)8-7-9-19(2)11-14-24(32-21(4)28)22-16-26(30)31-17-22/h8,11,16,24H,7,9-10,12-15,17H2,1-6H3/b18-8+,19-11+/t24-/m1/s1

InChI Key

AEZAGVMKPMJSBP-XFAJUAHPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hyrtios communis	JEOL database	Li, J., et al, J. Nat. Prod. 76, 1492 (2013)

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

Diterpene lactone
Diterpenoid
Fatty alcohol ester
Cyclohexenone
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Cyclic ketone
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	6.23	ALOGPS
logP	5.56	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	5.55	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	129 m³·mol⁻¹	ChemAxon
Polarizability	48.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

30770992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72188894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, J., et al. (2013). Li, J., et al, J. Nat. Prod. 76, 1492 (2013). J. Nat. Prod..

Showing NP-Card for 4-acetoxythorectidaeolide A (NP0043588)

MOL for NP0043588 (4-acetoxythorectidaeolide A)

3D MOL for NP0043588 (4-acetoxythorectidaeolide A)

3D SDF for NP0043588 (4-acetoxythorectidaeolide A)

3D-SDF for NP0043588 (4-acetoxythorectidaeolide A)

PDB for NP0043588 (4-acetoxythorectidaeolide A)

3D PDB for NP0043588 (4-acetoxythorectidaeolide A)

SMILES for NP0043588 (4-acetoxythorectidaeolide A)

INCHI for NP0043588 (4-acetoxythorectidaeolide A)

Structure for NP0043588 (4-acetoxythorectidaeolide A)

3D Structure for NP0043588 (4-acetoxythorectidaeolide A)