NP-MRD: Showing NP-Card for (1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate (NP0184688)

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Record Information

Version

2.0

Created at

2022-09-03 23:52:49 UTC

Updated at

2022-09-03 23:52:49 UTC

NP-MRD ID

NP0184688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate

Description

Cytochalasin Z18 belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. (1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate is found in Aspergillus flavipes. (1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate was first documented in 2014 (PMID: 25350301). Based on a literature review very few articles have been published on Cytochalasin Z18.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201522D          

 41 44  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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 40 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042201522D          

 41 44  0  0  1  0            999 V2000
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    5.7663   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 10  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC(C)(O)C(=O)[C@@H](C)C\C=C\[C@H]1[C@@H]2O[C@]2(C)[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)N=C(O)[C@@]12OC(=O)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H43NO9/c1-18(25(33)29(3,36)17-23(37-5)38-6)12-11-15-21-26-30(4,40-26)19(2)24-22(16-20-13-9-8-10-14-20)32-27(34)31(21,24)41-28(35)39-7/h8-11,13-15,18-19,21-24,26,36H,12,16-17H2,1-7H3,(H,32,34)/b15-11+/t18-,19-,21-,22-,24-,26-,29?,30+,31+/m0/s1

> <INCHI_KEY>
HIZYZLIYBVEMDE-SVNSFHOFSA-N

> <FORMULA>
C31H43NO9

> <MOLECULAR_WEIGHT>
573.683

> <EXACT_MASS>
573.293781969

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.53726594179921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1aS,2S,2aS,5S,5aS,6S,6aR)-5-benzyl-3-hydroxy-2-[(1E,4S)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1aH,2H,2aH,5H,5aH,6H,6aH-oxireno[2,3-f]isoindol-2a-yl methyl carbonate

> <JCHEM_LOGP>
3.5438651713552325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.102434001063472

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5814148228984437

> <JCHEM_PKA_STRONGEST_BASIC>
4.458673523440694

> <JCHEM_POLAR_SURFACE_AREA>
136.41

> <JCHEM_REFRACTIVITY>
150.2459

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1aS,2S,2aS,5S,5aS,6S,6aR)-5-benzyl-3-hydroxy-2-[(1E,4S)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1aH,2H,5H,5aH,6H-oxireno[2,3-f]isoindol-2a-yl methyl carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.470   7.396   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.064   6.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.903   5.238   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.148   4.333   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.496   4.612   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.799   3.556   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.339   3.556   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       7.705   2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.799   1.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.275  -0.401   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.782  -0.721   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.812   0.424   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.318   0.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.794  -1.361   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.764  -2.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.257  -2.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.897   0.206   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.564   9.804   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.104   7.136   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.335   6.160   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                                                       
CONECT    6    5    7   18   25                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10    6   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   21   25                                                  
CONECT   25   24    6   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₃NO₉

Average Mass

573.6830 Da

Monoisotopic Mass

573.29378 Da

IUPAC Name

(1aS,2S,2aS,5S,5aS,6S,6aR)-5-benzyl-3-hydroxy-2-[(1E,4S)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1aH,2H,2aH,5H,5aH,6H,6aH-oxireno[2,3-f]isoindol-2a-yl methyl carbonate

Traditional Name

(1aS,2S,2aS,5S,5aS,6S,6aR)-5-benzyl-3-hydroxy-2-[(1E,4S)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1aH,2H,5H,5aH,6H-oxireno[2,3-f]isoindol-2a-yl methyl carbonate

CAS Registry Number

Not Available

SMILES

COC(CC(C)(O)C(=O)[C@@H](C)C\C=C\[C@H]1[C@@H]2O[C@]2(C)[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)N=C(O)[C@@]12OC(=O)OC)OC

InChI Identifier

InChI=1S/C31H43NO9/c1-18(25(33)29(3,36)17-23(37-5)38-6)12-11-15-21-26-30(4,40-26)19(2)24-22(16-20-13-9-8-10-14-20)32-27(34)31(21,24)41-28(35)39-7/h8-11,13-15,18-19,21-24,26,36H,12,16-17H2,1-7H3,(H,32,34)/b15-11+/t18-,19-,21-,22-,24-,26-,29?,30+,31+/m0/s1

InChI Key

HIZYZLIYBVEMDE-SVNSFHOFSA-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
Aspergillus flavipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Isoindole
Oxepane
Acyloin
Monocyclic benzene moiety
Carbonic acid diester
Benzenoid
2-pyrrolidone
Pyrrolidone
Alpha-hydroxy ketone
Tertiary alcohol
Pyrrolidine
Carboxamide group
Ketone
Lactam
Carbonic acid derivative
Secondary carboxylic acid amide
Azacycle
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Aldehyde
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.54	ChemAxon
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	4.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.41 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	150.25 m³·mol⁻¹	ChemAxon
Polarizability	60.54 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

27024303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101491661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Q, Xiao J, Sun QQ, Qin JC, Pescitelli G, Gao JM: Characterization of cytochalasins from the endophytic Xylaria sp. and their biological functions. J Agric Food Chem. 2014 Nov 12;62(45):10962-9. doi: 10.1021/jf503846z. Epub 2014 Nov 3. [PubMed:25350301 ]
LOTUS database [Link]

Showing NP-Card for (1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate (NP0184688)

MOL for NP0184688 ((1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate)

3D MOL for NP0184688 ((1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate)

3D SDF for NP0184688 ((1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate)

3D-SDF for NP0184688 ((1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate)

PDB for NP0184688 ((1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate)

3D PDB for NP0184688 ((1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate)

SMILES for NP0184688 ((1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate)

INCHI for NP0184688 ((1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate)

Structure for NP0184688 ((1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate)

3D Structure for NP0184688 ((1as,2s,2as,5s,5as,6s,6ar)-5-benzyl-3-hydroxy-2-[(1e,4s)-6-hydroxy-8,8-dimethoxy-4,6-dimethyl-5-oxooct-1-en-1-yl]-6,6a-dimethyl-1ah,2h,5h,5ah,6h-oxireno[2,3-f]isoindol-2a-yl methyl carbonate)