NP-MRD: Showing NP-Card for Roburic acid (NP0140841)

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Record Information

Version

2.0

Created at

2022-06-29 21:54:31 UTC

Updated at

2022-06-29 21:54:31 UTC

NP-MRD ID

NP0140841

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roburic acid

Description

Roburic acid, also known as robate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Roburic acid is found in Gentiana macrophylla. Roburic acid was first documented in 2017 (PMID: 28761990). Based on a literature review a small amount of articles have been published on roburic acid (PMID: 35222445) (PMID: 34796915) (PMID: 31927012) (PMID: 31416794).

Structure

MOL 3D MOL SDF PDB SMILES InChI


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 24 26  1  0  0  0  0
 13 27  1  1  0  0  0
 28  9  1  6  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  1  0  0  0
  8 31  1  6  0  0  0
  5 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]34C)C(C)=C)[C@@H]2[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
RPPYCVULPFKBOG-CSHKLQQTSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -6.017  -6.178   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.009  -5.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.513  -3.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.505  -2.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.993  -2.686   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.985  -1.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.472  -1.813   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.032  -3.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.977  -4.432   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.472  -5.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.040  -6.178   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.048  -5.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.544  -3.559   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.552  -2.395   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.064  -2.686   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.568  -4.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.560  -5.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.322  -6.827   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.688  -6.353   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.345  -7.855   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.873  -8.308   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.529  -9.809   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.745  -7.259   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.081  -4.432   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.585  -5.887   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.089  -3.268   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.040  -2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.489  -4.141   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.497  -5.305   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.993  -6.760   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.163  -1.734   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.497  -1.231   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28   32                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   31                                             
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14   27                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   12   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   13                                                            
CONECT   28    9    5   29                                                  
CONECT   29   28    2   30                                                  
CONECT   30   29                                                            
CONECT   31    8                                                            
CONECT   32    5                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
Robate	Generator
Robic acid	Generator

Chemical Formula

C₃₀H₄₈O₂

Average Mass

440.7120 Da

Monoisotopic Mass

440.36543 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]34C)C(C)=C)[C@@H]2[C@H]1C

InChI Identifier

InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1

InChI Key

RPPYCVULPFKBOG-CSHKLQQTSA-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
Gentiana macrophylla	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 acid
Steroid
Carbocyclic fatty acid
Fatty acyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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

Not Available

Chemspider ID

21187613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12315005

PDB ID

Not Available

ChEBI ID

132851

Good Scents ID

Not Available

References

General References

Xu H, Liu T, Li J, Chen F, Xu J, Hu L, Jiang L, Xiang Z, Wang X, Sheng J: Roburic Acid Targets TNF to Inhibit the NF-kappaB Signaling Pathway and Suppress Human Colorectal Cancer Cell Growth. Front Immunol. 2022 Feb 9;13:853165. doi: 10.3389/fimmu.2022.853165. eCollection 2022. [PubMed:35222445 ]
Wang G, Chen K, Ma C, Wang C, Chen D, He J, Liu Y, Jiang T, Yuan J, Chen L, He W, Xu J: Roburic acid attenuates osteoclastogenesis and bone resorption by targeting RANKL-induced intracellular signaling pathways. J Cell Physiol. 2022 Mar;237(3):1790-1803. doi: 10.1002/jcp.30642. Epub 2021 Nov 19. [PubMed:34796915 ]
Hou SB, Wang X, Huang R, Liu H, Hu HM, Hu WY, Lv ST, Zhao H, Chen G: Seven new chemical constituents from the roots of Gentiana macrophylla pall. Fitoterapia. 2020 Mar;141:104476. doi: 10.1016/j.fitote.2020.104476. Epub 2020 Jan 9. [PubMed:31927012 ]
Liu L, Lauro BM, Ding L, Rovere M, Wolfe MS, Selkoe DJ: Multiple BACE1 inhibitors abnormally increase the BACE1 protein level in neurons by prolonging its half-life. Alzheimers Dement. 2019 Sep;15(9):1183-1194. doi: 10.1016/j.jalz.2019.06.3918. Epub 2019 Aug 12. [PubMed:31416794 ]
Chen Y, Ji N, Pan S, Zhang Z, Wang R, Qiu Y, Jin M, Kong D: Roburic Acid Suppresses NO and IL-6 Production via Targeting NF-kappaB and MAPK Pathway in RAW264.7 Cells. Inflammation. 2017 Dec;40(6):1959-1966. doi: 10.1007/s10753-017-0636-z. [PubMed:28761990 ]

Showing NP-Card for Roburic acid (NP0140841)

MOL for NP0140841 (Roburic acid)

3D MOL for NP0140841 (Roburic acid)

3D SDF for NP0140841 (Roburic acid)

3D-SDF for NP0140841 (Roburic acid)

PDB for NP0140841 (Roburic acid)

3D PDB for NP0140841 (Roburic acid)

SMILES for NP0140841 (Roburic acid)

INCHI for NP0140841 (Roburic acid)

Structure for NP0140841 (Roburic acid)

3D Structure for NP0140841 (Roburic acid)