NP-MRD: Showing NP-Card for Zeylasteral (NP0141215)

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Record Information

Version

1.0

Created at

2022-06-29 22:18:02 UTC

Updated at

2024-04-19 09:59:48 UTC

NP-MRD ID

NP0141215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zeylasteral

Description

Zeylasteral belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Zeylasteral is found in Kokoona reflexa. It was first documented in 2005 (PMID: 15856406). Based on a literature review a significant number of articles have been published on Zeylasteral (PMID: 35199395) (PMID: 35868852) (PMID: 35868851) (PMID: 35868850).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200182D          

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 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 22 25  1  6  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 28  1  0  0  0  0
 14 29  1  0  0  0  0
 11 30  1  6  0  0  0
  8 31  1  1  0  0  0
  5 32  1  6  0  0  0
  5 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)C5=C(C=O)C(O)=C(O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O6/c1-26-7-8-27(2,25(35)36-6)15-22(26)30(5)12-10-28(3)18-13-20(33)24(34)17(16-31)23(18)19(32)14-21(28)29(30,4)11-9-26/h13-14,16,22,33-34H,7-12,15H2,1-6H3/t22-,26-,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
HFOZJSCLBUTFCX-NLVUKCNFSA-N

> <FORMULA>
C30H38O6

> <MOLECULAR_WEIGHT>
494.628

> <EXACT_MASS>
494.266838944

$$$$

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       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.804 -12.471   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.114 -11.137   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.654 -11.137   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.644  -7.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.742  -6.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.510  -5.597   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.850  -4.874   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.816  -4.781   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.762  -3.242   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   32   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   22   31                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21   30                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   11   22                                                  
CONECT   22   21    8   23   25                                             
CONECT   23   22   24                                                       
CONECT   24   23    2                                                       
CONECT   25   22                                                            
CONECT   26   16   27                                                       
CONECT   27   26                                                            
CONECT   28   15                                                            
CONECT   29   14                                                            
CONECT   30   11                                                            
CONECT   31    8                                                            
CONECT   32    5                                                            
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₆

Average Mass

494.6280 Da

Monoisotopic Mass

494.26684 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)C5=C(C=O)C(O)=C(O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1

InChI Identifier

InChI=1S/C30H38O6/c1-26-7-8-27(2,25(35)36-6)15-22(26)30(5)12-10-28(3)18-13-20(33)24(34)17(16-31)23(18)19(32)14-21(28)29(30,4)11-9-26/h13-14,16,22,33-34H,7-12,15H2,1-6H3/t22-,26-,27-,28+,29-,30+/m1/s1

InChI Key

HFOZJSCLBUTFCX-NLVUKCNFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	University of Geneva	Luis Quiros-Guerrero, PhD	2023-11-07	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	University of Geneva	Luis Quiros-Guerrero, PhD	2023-11-07	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	University of Geneva	Luis Quiros-Guerrero, PhD	2023-11-07	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	University of Geneva	Luis Quiros-Guerrero, PhD	2023-11-07	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	University of Geneva	Luis Quiros-Guerrero, PhD	2023-11-07	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	luis.guerrero@unige.ch	University of Geneva	Luis Quiros-Guerrero, PhD	2023-11-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.17420119 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.17420119 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Kokoona reflexa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthalene
Aryl ketone
Aryl-aldehyde
Phenol
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Methyl ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

C00030109

Chemspider ID

9766084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11591321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nagpal K, Garg M, Arora D, Dubey A, Grewal AS: An extensive review on phytochemistry and pharmacological activities of Indian medicinal plant Celastrus paniculatus Willd. Phytother Res. 2022 May;36(5):1930-1951. doi: 10.1002/ptr.7424. Epub 2022 Feb 23. [PubMed:35199395 ]
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 ]
de Leon L, Beltran B, Moujir L: Antimicrobial activity of 6-oxophenolic triterpenoids. Mode of action against Bacillus subtilis. Planta Med. 2005 Apr;71(4):313-9. doi: 10.1055/s-2005-864096. [PubMed:15856406 ]

Showing NP-Card for Zeylasteral (NP0141215)

MOL for NP0141215 (Zeylasteral)

3D MOL for NP0141215 (Zeylasteral)

3D SDF for NP0141215 (Zeylasteral)

3D-SDF for NP0141215 (Zeylasteral)

PDB for NP0141215 (Zeylasteral)

3D PDB for NP0141215 (Zeylasteral)

SMILES for NP0141215 (Zeylasteral)

INCHI for NP0141215 (Zeylasteral)

Structure for NP0141215 (Zeylasteral)

3D Structure for NP0141215 (Zeylasteral)