NP-MRD: Showing NP-Card for Hecogenin Acetate (NP0140876)

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Record Information

Version

2.0

Created at

2022-06-29 21:56:21 UTC

Updated at

2022-06-29 21:56:21 UTC

NP-MRD ID

NP0140876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hecogenin Acetate

Description

Hecogenin acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Hecogenin Acetate was first documented in 2017 (PMID: 28704800). Based on a literature review a small amount of articles have been published on Hecogenin acetate (PMID: 33516738) (PMID: 29781423) (PMID: 29136763) (PMID: 28218686).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223562D          

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M  END

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 16 21  1  0  0  0  0
 21 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
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 21 30  1  6  0  0  0
 12 31  1  6  0  0  0
  6 32  1  1  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]23C)OC(C)=O)O[C@]11CC[C@@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3/t16-,17+,19+,20+,21-,22+,23+,24+,26+,27+,28-,29-/m1/s1

> <INCHI_KEY>
CVKZWRTYHCDWTE-RSEFXUKDSA-N

> <FORMULA>
C29H44O5

> <MOLECULAR_WEIGHT>
472.666

> <EXACT_MASS>
472.318874517

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.328  -2.251   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.408   0.591   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.642   2.146   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.432   2.325   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.970   2.415   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.586   3.612   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   33                                             
CONECT    6    5    7   32                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11    7   13   31                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   30                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   21                                                            
CONECT   31   12                                                            
CONECT   32    6                                                            
CONECT   33    5   34                                                       
CONECT   34   33    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Value	Source
Hecogenin acetic acid	Generator
(3beta,5alpha,25R)-12-Oxospirostan-3-yl acetate	MeSH

Chemical Formula

C₂₉H₄₄O₅

Average Mass

472.6660 Da

Monoisotopic Mass

472.31887 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]23C)OC(C)=O)O[C@]11CC[C@@H](C)CO1

InChI Identifier

InChI=1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3/t16-,17+,19+,20+,21-,22+,23+,24+,26+,27+,28-,29-/m1/s1

InChI Key

CVKZWRTYHCDWTE-RSEFXUKDSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
Steroid ester
12-oxosteroid
Oxosteroid
Steroid
Ketal
Oxane
Tetrahydrofuran
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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

92069

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101906

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Santos Passos FR, Pereira EWM, Heimfarth L, Monteiro BS, Barbosa Gomes de Carvalho YM, Siqueira-Lima PS, Melo Coutinho HD, Antunes de Souza Araujo A, Guedes da Silva Almeida JR, Barreto RSS, Picot L, Quintans-Junior LJ, Quintans JSS: Role of peripheral and central sensitization in the anti-hyperalgesic effect of hecogenin acetate, an acetylated sapogenin, complexed with beta-cyclodextrin: Involvement of NFkappaB and p38 MAPK pathways. Neuropharmacology. 2021 Mar 15;186:108395. doi: 10.1016/j.neuropharm.2020.108395. Epub 2021 Jan 28. [PubMed:33516738 ]
Santos ACV, Santos FO, Lima HG, Silva GDD, Uzeda RS, Dias ER, Branco A, Cardoso KV, David JM, Botura MB, Costa SL, Batatinha MJM: In vitro ovicidal and larvicidal activities of some saponins and flavonoids against parasitic nematodes of goats. Parasitology. 2018 Dec;145(14):1884-1889. doi: 10.1017/S0031182018000689. Epub 2018 May 21. [PubMed:29781423 ]
de Franca Almeida Moreira CDL, de Oliveira Pinheiro JG, da Silva-Junior WF, Barbosa EG, Lavra ZMM, Pereira EWM, Resende MM, de Azevedo EP, Quintans-Junior LJ, de Souza Araujo AA, de Souza Siqueira Quintans J, de Lima AAN: Amorphous solid dispersions of hecogenin acetate using different polymers for enhancement of solubility and improvement of anti-hyperalgesic effect in neuropathic pain model in mice. Biomed Pharmacother. 2018 Jan;97:870-879. doi: 10.1016/j.biopha.2017.10.161. Epub 2017 Nov 7. [PubMed:29136763 ]
Carvalho YMBG, Menezes PP, Sousa BMH, Lima BS, Trindade IAS, Serafini MR, Pereira EWM, Rezende MM, Quintans JSS, Quintans-Junior LJ, Nakamura CV, Silva-Junior EF, Crispim AC, Aquino TM, Araujo AAS: Inclusion complex between beta-cyclodextrin and hecogenin acetate produces superior analgesic effect in animal models for orofacial pain. Biomed Pharmacother. 2017 Sep;93:754-762. doi: 10.1016/j.biopha.2017.06.091. Epub 2017 Jul 10. [PubMed:28704800 ]
Olivero-Acosta M, Maldonado-Rojas W, Olivero-Verbel J: Natural Products as Chemopreventive Agents by Potential Inhibition of the Kinase Domain in ErbB Receptors. Molecules. 2017 Feb 17;22(2):308. doi: 10.3390/molecules22020308. [PubMed:28218686 ]

Showing NP-Card for Hecogenin Acetate (NP0140876)

MOL for NP0140876 (Hecogenin Acetate)

3D MOL for NP0140876 (Hecogenin Acetate)

3D SDF for NP0140876 (Hecogenin Acetate)

3D-SDF for NP0140876 (Hecogenin Acetate)

PDB for NP0140876 (Hecogenin Acetate)

3D PDB for NP0140876 (Hecogenin Acetate)

SMILES for NP0140876 (Hecogenin Acetate)

INCHI for NP0140876 (Hecogenin Acetate)

Structure for NP0140876 (Hecogenin Acetate)

3D Structure for NP0140876 (Hecogenin Acetate)