NP-MRD: Showing NP-Card for Ecdysterone 2,3:20,22-diacetonide (NP0141178)

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Record Information

Version

1.0

Created at

2022-06-29 22:14:53 UTC

Updated at

2022-06-29 22:14:53 UTC

NP-MRD ID

NP0141178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ecdysterone 2,3:20,22-diacetonide

Description

Ecdysterone 2,3 belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. It was first documented in 2018 (PMID: 29291440). Based on a literature review a significant number of articles have been published on Ecdysterone 2,3 (PMID: 33342285) (PMID: 33261846) (PMID: 34302431) (PMID: 30458190).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200142D          

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M  END


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    3.1772   -2.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -1.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -2.1901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1101   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   -1.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8955   -0.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1875    0.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0116    0.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -1.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    2.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -3.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  6  0  0  0
  6 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  6  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 26 39  1  6  0  0  0
 22 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0141178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3/t19-,21-,23+,24-,25-,26+,30+,31+,32+,33+/m0/s1

> <INCHI_KEY>
WXFMGCVRGSIXOB-APTIWFLNSA-N

> <FORMULA>
C33H52O7

> <MOLECULAR_WEIGHT>
560.772

> <EXACT_MASS>
560.371304014

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.580  -1.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.035  -2.599   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.941  -1.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.455  -1.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.064  -3.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.158  -4.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.766  -5.983   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.719  -6.389   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.111  -7.878   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.813  -5.305   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.422  -3.816   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.516  -2.732   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.002  -3.138   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.393  -4.627   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.299  -5.711   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.931  -4.715   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.489  -3.280   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.297  -2.305   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.595  -2.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.979  -3.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.030  -2.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.643  -4.088   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.939  -4.921   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.131  -3.946   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.572  -2.511   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.405  -1.215   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.950   0.225   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.488   0.152   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.894  -1.334   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.606  -2.179   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.416  -1.102   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.881  -2.516   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.105   1.513   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.798   2.888   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.953   4.176   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.108   5.463   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.240   5.021   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.665   3.331   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.029  -0.523   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.410  -5.610   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10    5   12   21                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17   13                                                       
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   11                                                            
CONECT   22    6    2   23   40                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    2   26                                                  
CONECT   26   25   27   30   39                                             
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29   26                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   27   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   26                                                            
CONECT   40   22                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₇

Average Mass

560.7720 Da

Monoisotopic Mass

560.37130 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C33H52O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3/t19-,21-,23+,24-,25-,26+,30+,31+,32+,33+/m0/s1

InChI Key

WXFMGCVRGSIXOB-APTIWFLNSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
Ecdysteroid
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
Delta-7-steroid
Ketal
Cyclohexenone
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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

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

9257425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11082278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yusupova U, Usmanov D, Azamatov A, Ramazonov N, Rejepov J: Phytochemical constituents and biological activities of Dianthus helenae Vved., growing in Uzbekistan. Nat Prod Res. 2020 Dec 21:1-5. doi: 10.1080/14786419.2020.1862834. [PubMed:33342285 ]
Savchenko RG, Nove M, Spengler G, Hunyadi A, Parfenova LV: In vitro adjuvant antitumor activity of various classes of semi-synthetic poststerone derivatives. Bioorg Chem. 2021 Jan;106:104485. doi: 10.1016/j.bioorg.2020.104485. Epub 2020 Nov 19. [PubMed:33261846 ]
Jiang P, Liu Y, Sun YP, Pan J, Guan W, Xu ZP, Li XM, Wang SY, Mei Y, Kuang HX, Yang BY: Ecdysteroids from the Aerial Parts of Paris verticillata. Chem Biodivers. 2021 Sep;18(9):e2100239. doi: 10.1002/cbdv.202100239. Epub 2021 Aug 9. [PubMed:34302431 ]
Temirgaziyev BS, Kucakova K, Baizhigit YA, Jurasek M, Dzubak P, Hajduch M, Dolensky B, Drasar PB, Tuleuov BI, Adekenov SM: Bioavailability and structural study of 20-hydroxyecdysone complexes with cyclodextrins. Steroids. 2019 Jul;147:37-41. doi: 10.1016/j.steroids.2018.11.007. Epub 2018 Nov 17. [PubMed:30458190 ]
Vagvolgyi M, Martins A, Kulmany A, Zupko I, Gati T, Simon A, Toth G, Hunyadi A: Nitrogen-containing ecdysteroid derivatives vs. multi-drug resistance in cancer: Preparation and antitumor activity of oximes, oxime ethers and a lactam. Eur J Med Chem. 2018 Jan 20;144:730-739. doi: 10.1016/j.ejmech.2017.12.032. Epub 2017 Dec 12. [PubMed:29291440 ]

Showing NP-Card for Ecdysterone 2,3:20,22-diacetonide (NP0141178)

MOL for NP0141178 (Ecdysterone 2,3:20,22-diacetonide)

3D MOL for NP0141178 (Ecdysterone 2,3:20,22-diacetonide)

3D SDF for NP0141178 (Ecdysterone 2,3:20,22-diacetonide)

3D-SDF for NP0141178 (Ecdysterone 2,3:20,22-diacetonide)

PDB for NP0141178 (Ecdysterone 2,3:20,22-diacetonide)

3D PDB for NP0141178 (Ecdysterone 2,3:20,22-diacetonide)

SMILES for NP0141178 (Ecdysterone 2,3:20,22-diacetonide)

INCHI for NP0141178 (Ecdysterone 2,3:20,22-diacetonide)

Structure for NP0141178 (Ecdysterone 2,3:20,22-diacetonide)

3D Structure for NP0141178 (Ecdysterone 2,3:20,22-diacetonide)