NP-MRD: Showing NP-Card for Bufarenogin (NP0141190)

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Record Information

Version

2.0

Created at

2022-06-29 22:16:48 UTC

Updated at

2022-06-29 22:16:48 UTC

NP-MRD ID

NP0141190

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bufarenogin

Description

Bufarenogin belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Thus, bufarenogin is considered to be a sterol. Bufarenogin was first documented in 2015 (PMID: 26312642). Based on a literature review a small amount of articles have been published on Bufarenogin (PMID: 35433834) (PMID: 33421322) (PMID: 26615828).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200162D          

 30 34  0  0  1  0            999 V2000
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    5.1072    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 30  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306302200162D          

 30 34  0  0  1  0            999 V2000
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    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4594   -2.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  5 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0141190

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C(=O)[C@H]2O)C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21-,22+,23+,24+/m1/s1

> <INCHI_KEY>
SOGONHOGEFLVPE-PUVOGLICSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.514

> <EXACT_MASS>
416.21988875

$$$$

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       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.613  -4.122   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.088  -3.912   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.858  -5.127   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16   19   28                                             
CONECT   16   15   10   17   27                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
CONECT   27   16                                                            
CONECT   28   15                                                            
CONECT   29   14                                                            
CONECT   30    5                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₆

Average Mass

416.5140 Da

Monoisotopic Mass

416.21989 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C(=O)[C@H]2O)C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21-,22+,23+,24+/m1/s1

InChI Key

SOGONHOGEFLVPE-PUVOGLICSA-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 bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
3-hydroxysteroid
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
3-beta-hydroxysteroid
Pyranone
Pyran
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Lactone
Polyol
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
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

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

146629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

167607

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhu Y, Zhu Y, Tao S, Liang W, Zhang J, Zhang Y, Xuan Z, Xu J, Peng C, Wu H, Wu D: The Integrated Study on the Chemical Profiling to Explore the Constituents and Mechanism of Traditional Chinese Medicine Preparation Huatuo Jiuxin Pills Based on UPLC-Q-TOF/MS(E) and Network Pharmacology. Front Mol Biosci. 2022 Mar 31;9:818285. doi: 10.3389/fmolb.2022.818285. eCollection 2022. [PubMed:35433834 ]
Han Q, Zhang C, Zhang Y, Li Y, Wu L, Sun X: Bufarenogin induces intrinsic apoptosis via Bax and ANT cooperation. Pharmacol Res Perspect. 2021 Feb;9(1):e00694. doi: 10.1002/prp2.694. [PubMed:33421322 ]
Perera Cordova WH, Leitao SG, Cunha-Filho G, Bosch RA, Alonso IP, Pereda-Miranda R, Gervou R, Touza NA, Quintas LE, Noel F: Bufadienolides from parotoid gland secretions of Cuban toad Peltophryne fustiger (Bufonidae): Inhibition of human kidney Na(+)/K(+)-ATPase activity. Toxicon. 2016 Feb;110:27-34. doi: 10.1016/j.toxicon.2015.11.015. Epub 2015 Nov 23. [PubMed:26615828 ]
Ding J, Wang H: psi-Bufarenogin, a lead compound of anti-cancer drug. Cell Cycle. 2015;14(17):2719-20. doi: 10.1080/15384101.2015.1071139. [PubMed:26312642 ]

Showing NP-Card for Bufarenogin (NP0141190)

MOL for NP0141190 (Bufarenogin)

3D MOL for NP0141190 (Bufarenogin)

3D SDF for NP0141190 (Bufarenogin)

3D-SDF for NP0141190 (Bufarenogin)

PDB for NP0141190 (Bufarenogin)

3D PDB for NP0141190 (Bufarenogin)

SMILES for NP0141190 (Bufarenogin)

INCHI for NP0141190 (Bufarenogin)

Structure for NP0141190 (Bufarenogin)

3D Structure for NP0141190 (Bufarenogin)