NP-MRD: Showing NP-Card for Resibufagin (NP0141180)

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Record Information

Version

1.0

Created at

2022-06-29 22:16:15 UTC

Updated at

2022-06-29 22:16:15 UTC

NP-MRD ID

NP0141180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Resibufagin

Description

RESIBUFAGIN 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. It was first documented in 2008 (PMID: 18335338). Based on a literature review a significant number of articles have been published on RESIBUFAGIN (PMID: 35868852) (PMID: 35868851) (PMID: 35868850) (PMID: 22308689).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200162D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306302200162D          

 29 34  0  0  1  0            999 V2000
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    0.5906   -0.2889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3547   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0141180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C=O)[C@]11O[C@@H]1CC2C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12-13,15-20,26H,3-4,6-11H2,1H3/t15-,16+,17+,18-,19?,20-,22-,23-,24-/m1/s1

> <INCHI_KEY>
LFLJTMIVTFTLOA-UIZOPSFESA-N

> <FORMULA>
C24H30O5

> <MOLECULAR_WEIGHT>
398.499

> <EXACT_MASS>
398.209324066

$$$$

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       1.123   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.795   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.788   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.304   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.827   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.318   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.102  -0.539   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.529  -1.120   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.172   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.256   1.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.689   3.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.215   2.809   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.160   4.025   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.580   5.452   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.525   6.667   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.054   5.662   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.109   4.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.873  -1.585   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.866  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.343   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.336   2.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.852   1.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.375   0.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.382  -0.678   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.891   0.228   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.820   2.489   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.812   3.667   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   22                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    2    8    9                                             
CONECT    8    7    9   10                                                  
CONECT    9    8    7                                                       
CONECT   10    8   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    6   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21    5   23   28                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   22   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₅

Average Mass

398.4990 Da

Monoisotopic Mass

398.20932 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C=O)[C@]11O[C@@H]1CC2C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C24H30O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12-13,15-20,26H,3-4,6-11H2,1H3/t15-,16+,17+,18-,19?,20-,22-,23-,24-/m1/s1

InChI Key

LFLJTMIVTFTLOA-UIZOPSFESA-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
19-oxosteroid
Oxosteroid
Naphthopyran
Naphthalene
Pyranone
Pyran
Oxane
Cyclic alcohol
Heteroaromatic compound
Lactone
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Aldehyde
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
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

10142871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11969466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Roland D, Powell C, Lloyd A, Trubey R, Tume L, Sefton G, Huang C, Taiyari K, Strange H, Jacob N, Thomas-Jones E, Hood K, Allen D: Paediatric early warning systems: not a simple answer to a complex question. Arch Dis Child. 2022 Jul 22. pii: archdischild-2022-323951. doi: 10.1136/archdischild-2022-323951. [PubMed:35868852 ]
Liu SH, Xiao Z, Mishra SK, Mitchell JC, Smith JC, Quarles LD, Petridis L: Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to alpha-Klotho. J Chem Inf Model. 2022 Aug 8;62(15):3627-3637. doi: 10.1021/acs.jcim.2c00633. Epub 2022 Jul 22. [PubMed:35868851 ]
Manojlovich M, Krein SL: We don't talk about communication: why technology alone cannot save clinically deteriorating patients. BMJ Qual Saf. 2022 Jul 22. pii: bmjqs-2022-014798. doi: 10.1136/bmjqs-2022-014798. [PubMed:35868850 ]
Li Z, Gao H, Wang J, Qu T, Chen L, Wang Z, Zhang Q: [Inhibitory effect of total bufadienolides from toad venom against H22 tumor in mice and their metabolites]. Zhongguo Zhong Yao Za Zhi. 2011 Nov;36(21):2987-93. [PubMed:22308689 ]
Qiao L, Huang YF, Cao JQ, Zhou YZ, Qi XL, Pei YH: One new bufadienolide from Chinese drug "Chan'Su". J Asian Nat Prod Res. 2008 Mar-Apr;10(3-4):233-7. doi: 10.1080/10286020701604839. [PubMed:18335338 ]

Showing NP-Card for Resibufagin (NP0141180)

MOL for NP0141180 (Resibufagin)

3D MOL for NP0141180 (Resibufagin)

3D SDF for NP0141180 (Resibufagin)

3D-SDF for NP0141180 (Resibufagin)

PDB for NP0141180 (Resibufagin)

3D PDB for NP0141180 (Resibufagin)

SMILES for NP0141180 (Resibufagin)

INCHI for NP0141180 (Resibufagin)

Structure for NP0141180 (Resibufagin)

3D Structure for NP0141180 (Resibufagin)