NP-MRD: Showing NP-Card for 16-Deoxysaikogenin F (NP0141212)

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Record Information

Version

1.0

Created at

2022-06-29 22:17:53 UTC

Updated at

2022-06-29 22:17:53 UTC

NP-MRD ID

NP0141212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-Deoxysaikogenin F

Description

57475-62-4 Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 16-Deoxysaikogenin F is found in Buddleja asiatica. It was first documented in 2022 (PMID: 35868852). Based on a literature review a significant number of articles have been published on 57475-62-4 (PMID: 35868851) (PMID: 35868850) (PMID: 35868849) (PMID: 35868848).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200172D          

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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 14 27  1  6  0  0  0
 15 28  1  1  0  0  0
 10 29  1  6  0  0  0
  6 30  1  6  0  0  0
  6 31  1  1  0  0  0
 31 32  1  0  0  0  0
  5 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0141212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2)[C@@H]3C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-24(2)13-15-29-16-14-28(6)27(5)11-7-20-25(3,10-9-23(32)26(20,4)18-31)21(27)8-12-30(28,33-19-29)22(29)17-24/h8,12,20-23,31-32H,7,9-11,13-19H2,1-6H3/t20-,21-,22-,23+,25+,26+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
AXHYCHLBHJUCPN-TYFPGHAOSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

$$$$

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       9.812   0.867   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.616  -0.446   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.352   0.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.891   0.945   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.695  -0.369   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.959  -1.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.419  -1.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.683  -3.113   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.143  -3.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.340  -1.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.076  -0.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.287   0.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.745   0.840   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.905  -0.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.769  -1.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.019  -3.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.413  -3.354   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.622  -1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.983  -1.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.038   0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.733   1.131   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.373   0.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.317  -1.129   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.505   2.464   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.060   2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.200  -0.392   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.557   0.498   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.599  -3.201   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.552  -3.363   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.285  -2.504   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.051  -3.259   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.429  -3.947   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.234  -0.330   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   33                                                  
CONECT    6    5    7   30   31                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   29                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19   27                                             
CONECT   15   14   10   16   28                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23   26                                             
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24   25                                             
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   21                                                            
CONECT   26   18   27                                                       
CONECT   27   26   14                                                       
CONECT   28   15                                                            
CONECT   29   10                                                            
CONECT   30    6                                                            
CONECT   31    6   32                                                       
CONECT   32   31                                                            
CONECT   33    5                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2)[C@@H]3C1

InChI Identifier

InChI=1S/C30H48O3/c1-24(2)13-15-29-16-14-28(6)27(5)11-7-20-25(3,10-9-23(32)26(20,4)18-31)21(27)8-12-30(28,33-19-29)22(29)17-24/h8,12,20-23,31-32H,7,9-11,13-19H2,1-6H3/t20-,21-,22-,23+,25+,26+,27-,28+,29-,30+/m1/s1

InChI Key

AXHYCHLBHJUCPN-TYFPGHAOSA-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
Buddleja asiatica	LOTUS Database	35616633

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
Steroid
Oxepane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
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

10217502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21594257

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 ]
Torr B, Jones C, Choi S, Allen S, Kavanaugh G, Hamill M, Garrett A, MacMahon S, Loong L, Reay A, Yuan L, Valganon Petrizan M, Monson K, Perry N, Fallowfield L, Jenkins V, Gold R, Taylor A, Gabe R, Wiggins J, Lucassen A, Manchanda R, Gandhi A, George A, Hubank M, Kemp Z, Evans DG, Bremner S, Turnbull C: A digital pathway for genetic testing in UK NHS patients with cancer: BRCA-DIRECT randomised study internal pilot. J Med Genet. 2022 Jul 22. pii: jmg-2022-108655. doi: 10.1136/jmg-2022-108655. [PubMed:35868849 ]
Cafferkey J, Serebriakoff P, de Wit K, Horner DE, Reed MJ: Pulmonary embolism diagnosis: clinical assessment at the front door. Emerg Med J. 2022 Jul 22. pii: emermed-2021-212000. doi: 10.1136/emermed-2021-212000. [PubMed:35868848 ]

Showing NP-Card for 16-Deoxysaikogenin F (NP0141212)

MOL for NP0141212 (16-Deoxysaikogenin F)

3D MOL for NP0141212 (16-Deoxysaikogenin F)

3D SDF for NP0141212 (16-Deoxysaikogenin F)

3D-SDF for NP0141212 (16-Deoxysaikogenin F)

PDB for NP0141212 (16-Deoxysaikogenin F)

3D PDB for NP0141212 (16-Deoxysaikogenin F)

SMILES for NP0141212 (16-Deoxysaikogenin F)

INCHI for NP0141212 (16-Deoxysaikogenin F)

Structure for NP0141212 (16-Deoxysaikogenin F)

3D Structure for NP0141212 (16-Deoxysaikogenin F)