NP-MRD: Showing NP-Card for Licoricesaponin H2 (NP0141213)

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Record Information

Version

1.0

Created at

2022-06-29 22:17:56 UTC

Updated at

2022-06-29 22:17:56 UTC

NP-MRD ID

NP0141213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Licoricesaponin H2

Description

Licorice saponin H2 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Licoricesaponin H2 is found in Glycyrrhiza inflata and Glycyrrhiza uralensis. It was first documented in 2005 (PMID: 15635184). Based on a literature review a significant number of articles have been published on Licorice saponin H2 (PMID: 35868852) (PMID: 35868851) (PMID: 35868850) (PMID: 35868849) (PMID: 35868848) (PMID: 35868844).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200172D          

 58 64  0  0  1  0            999 V2000
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  8 22  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0141213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1

> <INCHI_KEY>
LPLVUJXQOOQHMX-ZKXOMTPPSA-N

> <FORMULA>
C42H62O16

> <MOLECULAR_WEIGHT>
822.942

> <EXACT_MASS>
822.403785916

$$$$

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  O   UNK     0       7.494  -5.803   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+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       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.650 -10.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.397 -11.343   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.654  -5.803   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.964  -7.136   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.274  -5.803   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      19.044  -7.136   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      19.044  -4.469   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
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HETATM   41  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.344  -4.469   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.804  -4.469   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.034  -3.135   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.804  -1.802   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.344  -1.802   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.114  -3.135   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.114  -0.468   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.344   0.866   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.654  -0.468   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.034  -0.468   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.494  -3.135   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.034  -5.803   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.510  -5.597   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.742  -6.320   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.102  -7.043   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.689  -4.781   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   55   56                                             
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14   18   54                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   27   28                                             
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   12   22   26                                             
CONECT   22   21    8   23   25                                             
CONECT   23   22   24                                                       
CONECT   24   23    2                                                       
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   17                                                            
CONECT   28   17                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   41                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33                                                            
CONECT   40   32                                                            
CONECT   41   31   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   53                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45                                                            
CONECT   52   44                                                            
CONECT   53   43                                                            
CONECT   54   13                                                            
CONECT   55    5                                                            
CONECT   56    5   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₂O₁₆

Average Mass

822.9420 Da

Monoisotopic Mass

822.40379 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1

InChI Key

LPLVUJXQOOQHMX-ZKXOMTPPSA-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
Glycyrrhiza inflata	LOTUS Database	35616633
Glycyrrhiza uralensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Cyclohexenone
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
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

82827024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12889143

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 ]
Hayashi H, Miwa E, Inoue K: Phylogenetic relationship of Glycyrrhiza lepidota, American licorice, in genus Glycyrrhiza based on rbcL sequences and chemical constituents. Biol Pharm Bull. 2005 Jan;28(1):161-4. doi: 10.1248/bpb.28.161. [PubMed:15635184 ]
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 ]
Kassis EB, Hu S, Lu M, Johnson A, Bose S, Schaefer MS, Talmor D, Lehman LH, Shahn Z: Titration of Ventilator Settings to Target Driving Pressure and Mechanical Power. Respir Care. 2022 Jul 22. pii: respcare.10258. doi: 10.4187/respcare.10258. [PubMed:35868844 ]
Toussaint M, Wijkstra PJ, McKim D, Benditt J, Winck JC, Nasilowski J, Borel JC: Building a home ventilation programme: population, equipment, delivery and cost. Thorax. 2022 Jul 22. pii: thoraxjnl-2021-218410. doi: 10.1136/thoraxjnl-2021-218410. [PubMed:35868847 ]
Furer V, Eviatar T, Freund T, Peleg H, Paran D, Levartovsky D, Kaufman I, Broyde A, Elalouf O, Polachek A, Feld J, Haddad A, Gazitt T, Elias M, Higazi N, Kharouf F, Gertel S, Pel S, Nevo S, Hagin D, Zisman D, Elkayam O: Immunogenicity induced by two and three doses of the BNT162b2 mRNA vaccine in patients with autoimmune inflammatory rheumatic diseases and immunocompetent controls: a longitudinal multicentre study. Ann Rheum Dis. 2022 Nov;81(11):1594-1602. doi: 10.1136/ard-2022-222550. Epub 2022 Jul 22. [PubMed:35868846 ]
Kozycki CT, Kodati S, Huryn L, Wang H, Warner BM, Jani P, Hammoud D, Abu-Asab MS, Jittayasothorn Y, Mattapallil MJ, Tsai WL, Ullah E, Zhou P, Tian X, Soldatos A, Moutsopoulos N, Kao-Hsieh M, Heller T, Cowen EW, Lee CR, Toro C, Kalsi S, Khavandgar Z, Baer A, Beach M, Long Priel D, Nehrebecky M, Rosenzweig S, Romeo T, Deuitch N, Brenchley L, Pelayo E, Zein W, Sen N, Yang AH, Farley G, Sweetser DA, Briere L, Yang J, de Oliveira Poswar F, Schwartz IVD, Silva Alves T, Dusser P, Kone-Paut I, Touitou I, Titah SM, van Hagen PM, van Wijck RTA, van der Spek PJ, Yano H, Benneche A, Apalset EM, Jansson RW, Caspi RR, Kuhns DB, Gadina M, Takada H, Ida H, Nishikomori R, Verrecchia E, Sangiorgi E, Manna R, Brooks BP, Sobrin L, Hufnagel RB, Beck D, Shao F, Ombrello AK, Aksentijevich I, Kastner DL: Gain-of-function mutations in ALPK1 cause an NF-kappaB-mediated autoinflammatory disease: functional assessment, clinical phenotyping and disease course of patients with ROSAH syndrome. Ann Rheum Dis. 2022 Oct;81(10):1453-1464. doi: 10.1136/annrheumdis-2022-222629. Epub 2022 Jul 22. [PubMed:35868845 ]

Showing NP-Card for Licoricesaponin H2 (NP0141213)

MOL for NP0141213 (Licoricesaponin H2)

3D MOL for NP0141213 (Licoricesaponin H2)

3D SDF for NP0141213 (Licoricesaponin H2)

3D-SDF for NP0141213 (Licoricesaponin H2)

PDB for NP0141213 (Licoricesaponin H2)

3D PDB for NP0141213 (Licoricesaponin H2)

SMILES for NP0141213 (Licoricesaponin H2)

INCHI for NP0141213 (Licoricesaponin H2)

Structure for NP0141213 (Licoricesaponin H2)

3D Structure for NP0141213 (Licoricesaponin H2)