NP-MRD: Showing NP-Card for Bayogenin (NP0141087)

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Record Information

Version

1.0

Created at

2022-06-29 22:10:24 UTC

Updated at

2022-06-29 22:10:24 UTC

NP-MRD ID

NP0141087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bayogenin

Description

Bayogenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, bayogenin is considered to be an isoprenoid. Bayogenin is found in Bellis perennis, Caryocar microcarpum, Castanospermum australe, Centella asiatica, Medicago sativa, Mosla chinensis and Phytolacca dodecandra. It was first documented in 2019 (PMID: 31333696). Based on a literature review a significant number of articles have been published on bayogenin (PMID: 34122600) (PMID: 33146631) (PMID: 34606995) (PMID: 33043566).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200102D          

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M  END

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M  END


  Mrv1652306302200102D          

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    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   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
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  6  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
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 14 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 11 25  1  6  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 31 32  1  0  0  0  0
 28 33  1  1  0  0  0
 27 34  1  1  0  0  0
  6 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0141087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
RWNHLTKFBKYDOJ-JEERONPWSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

$$$$

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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   26   35                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12   25                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19   22                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20   21                                             
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   17                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   11                                                            
CONECT   26    6   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28    5   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28                                                            
CONECT   34   27                                                            
CONECT   35    6                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
(2beta,3beta,4alpha)-2,3,23-Trihydroxyolean-12-en-28-Oic acid	ChEBI
2beta,23-Dihydroxyoleanolic acid	ChEBI
(2b,3b,4a)-2,3,23-Trihydroxyolean-12-en-28-Oate	Generator
(2b,3b,4a)-2,3,23-Trihydroxyolean-12-en-28-Oic acid	Generator
(2beta,3beta,4alpha)-2,3,23-Trihydroxyolean-12-en-28-Oate	Generator
(2Β,3β,4α)-2,3,23-trihydroxyolean-12-en-28-Oate	Generator
(2Β,3β,4α)-2,3,23-trihydroxyolean-12-en-28-Oic acid	Generator
2b,23-Dihydroxyoleanolate	Generator
2b,23-Dihydroxyoleanolic acid	Generator
2beta,23-Dihydroxyoleanolate	Generator
2Β,23-dihydroxyoleanolate	Generator
2Β,23-dihydroxyoleanolic acid	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChI Key

RWNHLTKFBKYDOJ-JEERONPWSA-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
Bellis perennis	LOTUS Database	35616633
Caryocar microcarpum	LOTUS Database	35616633
Castanospermum australe	LOTUS Database	35616633
Centella asiatica	LOTUS Database	35616633
Medicago sativa	LOTUS Database	35616633
Mosla chinensis	LOTUS Database	35616633
Phytolacca dodecandra	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
12-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

pentacyclic triterpenoid (CHEBI:50481 )
Oleanane triterpenoids (LMPR0106150007 )

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

C00052866

Chemspider ID

10217411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12305221

PDB ID

Not Available

ChEBI ID

50481

Good Scents ID

Not Available

References

General References

Wang G, Wang J, Liu W, Nisar MF, El-Esawi MA, Wan C: Biological Activities and Chemistry of Triterpene Saponins from Medicago Species: An Update Review. Evid Based Complement Alternat Med. 2021 May 26;2021:6617916. doi: 10.1155/2021/6617916. eCollection 2021. [PubMed:34122600 ]
Kokanova-Nedialkova Z, Nedialkov P, Kondeva-Burdina M: Ultra-high-performance liquid chromatography - high-resolution mass spectrometry profiling and hepatoprotective activity of purified saponin and flavonoid fractions from the aerial parts of wild spinach (Chenopodium bonus-henricus L.). Z Naturforsch C J Biosci. 2020 Nov 4;76(7-8):261-271. doi: 10.1515/znc-2020-0144. Print 2021 Jul 27. [PubMed:33146631 ]
Swargiary G, Mani S: Molecular docking and simulation studies of phytocompounds derived from Centella asiatica and Andrographis paniculata against hexokinase II as mitocan agents. Mitochondrion. 2021 Nov;61:138-146. doi: 10.1016/j.mito.2021.09.013. Epub 2021 Oct 2. [PubMed:34606995 ]
Norvienyeku J, Lin L, Waheed A, Chen X, Bao J, Aliyu SR, Lin L, Shabbir A, Batool W, Zhong Z, Zhou J, Lu G, Wang Z: Bayogenin 3-O-cellobioside confers non-cultivar-specific defence against the rice blast fungus Pyricularia oryzae. Plant Biotechnol J. 2021 Mar;19(3):589-601. doi: 10.1111/pbi.13488. Epub 2020 Oct 30. [PubMed:33043566 ]
Lei Z, Watson BS, Huhman D, Yang DS, Sumner LW: Large-Scale Profiling of Saponins in Different Ecotypes of Medicago truncatula. Front Plant Sci. 2019 Jul 3;10:850. doi: 10.3389/fpls.2019.00850. eCollection 2019. [PubMed:31333696 ]

Showing NP-Card for Bayogenin (NP0141087)

MOL for NP0141087 (Bayogenin)

3D MOL for NP0141087 (Bayogenin)

3D SDF for NP0141087 (Bayogenin)

3D-SDF for NP0141087 (Bayogenin)

PDB for NP0141087 (Bayogenin)

3D PDB for NP0141087 (Bayogenin)

SMILES for NP0141087 (Bayogenin)

INCHI for NP0141087 (Bayogenin)

Structure for NP0141087 (Bayogenin)

3D Structure for NP0141087 (Bayogenin)