NP-MRD: Showing NP-Card for (1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione (NP0283564)

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Record Information

Version

2.0

Created at

2022-09-09 10:52:46 UTC

Updated at

2022-09-09 10:52:46 UTC

NP-MRD ID

NP0283564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione

Description

Chloropestolide G belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. (1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione is found in Pestalotiopsis fici. Based on a literature review very few articles have been published on Chloropestolide G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212522D          

 43 49  0  0  1  0            999 V2000
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  6 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092212522D          

 43 49  0  0  1  0            999 V2000
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    0.5631    3.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    3.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    4.4717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    4.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    2.9803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6516    3.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    4.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    3.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    2.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    3.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    2.3775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 24 42  1  0  0  0  0
 43 42  1  6  0  0  0
 12 43  1  0  0  0  0
  6 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@]12O[C@H]1[C@@H](O)C=C1[C@H]2OC2=C(Cl)C(=O)[C@]3(OC(=O)C4=C(O)C=C(C)C=C4O3)[C@@]3(CC(C)=C[C@H]1[C@H]23)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C32H31ClO10/c1-13(2)5-6-31-27-17(10-19(36)28(31)42-31)16-7-15(4)11-30(21(37)12-34)23(16)25(40-27)24(33)26(38)32(30)41-20-9-14(3)8-18(35)22(20)29(39)43-32/h5,7-10,16,19,23,27-28,34-36H,6,11-12H2,1-4H3/t16-,19+,23-,27-,28+,30+,31-,32+/m1/s1

> <INCHI_KEY>
SGULPRUTVAZIBI-AOSWHSIRSA-N

> <FORMULA>
C32H31ClO10

> <MOLECULAR_WEIGHT>
611.04

> <EXACT_MASS>
610.1605749

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.202311548069716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,4'S,5'S,7'R,8'R,14'R,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-4H-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0^{2,8}.0^{5,7}.0^{14,18}]octadecane]-2',10',16'-triene-4,12'-dione

> <JCHEM_LOGP>
4.324761386666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.467002758573024

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.794221423037836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3033704148796454

> <JCHEM_POLAR_SURFACE_AREA>
152.11999999999998

> <JCHEM_REFRACTIVITY>
156.10670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,4'S,5'S,7'R,8'R,14'R,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0^{2,8}.0^{5,7}.0^{14,18}]octadecane]-2',10',16'-triene-4,12'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   9.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.032   8.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.670   9.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.091   6.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.788   6.036   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.847   4.497   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.386   4.556   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.668   3.194   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.950   1.832   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.771   0.529   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.411   1.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.590   3.076   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.949   3.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.667   1.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.206   1.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.924   0.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.026   2.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.308   4.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.518   3.308   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.055   3.410   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.299   1.784   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.509   0.831   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.769   4.319   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.051   5.682   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.872   6.985   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       1.154   8.347   0.000  0.00  0.00          Cl+0
HETATM   27  C   UNK     0       3.411   6.926   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.232   8.229   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.129   5.563   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.950   6.866   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.489   6.807   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.309   8.110   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.207   5.445   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.746   5.386   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.566   6.689   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.464   4.023   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.643   2.720   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.361   1.358   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.104   2.779   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.386   4.142   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.847   4.201   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.488   5.741   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.308   4.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   43                                             
CONECT    7    6    8                                                       
CONECT    8    7    6    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23   29                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18   13   24                                                  
CONECT   24   23   25   42                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   18   30   41                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   33   41                                                  
CONECT   41   40   29                                                       
CONECT   42   24   43                                                       
CONECT   43   42   12    6                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₁ClO₁₀

Average Mass

611.0400 Da

Monoisotopic Mass

610.16057 Da

IUPAC Name

(1'S,2R,4'S,5'S,7'R,8'R,14'R,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-4H-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0^{2,8}.0^{5,7}.0^{14,18}]octadecane]-2',10',16'-triene-4,12'-dione

Traditional Name

(1'S,2R,4'S,5'S,7'R,8'R,14'R,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0^{2,8}.0^{5,7}.0^{14,18}]octadecane]-2',10',16'-triene-4,12'-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@]12O[C@H]1[C@@H](O)C=C1[C@H]2OC2=C(Cl)C(=O)[C@]3(OC(=O)C4=C(O)C=C(C)C=C4O3)[C@@]3(CC(C)=C[C@H]1[C@H]23)C(=O)CO

InChI Identifier

InChI=1S/C32H31ClO10/c1-13(2)5-6-31-27-17(10-19(36)28(31)42-31)16-7-15(4)11-30(21(37)12-34)23(16)25(40-27)24(33)26(38)32(30)41-20-9-14(3)8-18(35)22(20)29(39)43-32/h5,7-10,16,19,23,27-28,34-36H,6,11-12H2,1-4H3/t16-,19+,23-,27-,28+,30+,31-,32+/m1/s1

InChI Key

SGULPRUTVAZIBI-AOSWHSIRSA-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
Pestalotiopsis fici	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Cyclohexenone
Oxane
Alpha-haloketone
Alpha-chloroketone
Alpha-hydroxy ketone
Vinylogous acid
Vinylogous ester
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Chloroalkene
Haloalkene
Vinyl chloride
Organoheterocyclic compound
Vinyl halide
Organic oxide
Organohalogen compound
Organochloride
Organooxygen compound
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
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	4.32	ChemAxon
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.11 m³·mol⁻¹	ChemAxon
Polarizability	61.2 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

78436650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584105

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione (NP0283564)

MOL for NP0283564 ((1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione)

3D MOL for NP0283564 ((1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione)

3D SDF for NP0283564 ((1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione)

3D-SDF for NP0283564 ((1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione)

PDB for NP0283564 ((1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione)

3D PDB for NP0283564 ((1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione)

SMILES for NP0283564 ((1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione)

INCHI for NP0283564 ((1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione)

Structure for NP0283564 ((1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione)

3D Structure for NP0283564 ((1's,2r,4's,5's,7'r,8'r,14'r,18's)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0²,⁸.0⁵,⁷.0¹⁴,¹⁸]octadecane]-2',10',16'-triene-4,12'-dione)