NP-MRD: Showing NP-Card for Momordin II (NP0141196)

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Record Information

Version

1.0

Created at

2022-06-29 22:17:06 UTC

Updated at

2022-06-29 22:17:06 UTC

NP-MRD ID

NP0141196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Momordin II

Description

Momordin II, also known as momordin iic, 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. Momordin II is found in Bupleurum chinense and Momordica cochinchinensis. It was first documented in 2017 (PMID: 27774692). Based on a literature review a significant number of articles have been published on Momordin II (PMID: 31533481) (PMID: 35868852) (PMID: 35868851) (PMID: 35868850).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200172D          

 65 72  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


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> <DATABASE_ID>
NP0141196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1

> <INCHI_KEY>
BAJBCZHVQXVBMJ-BEXQNKOFSA-N

> <FORMULA>
C47H74O18

> <MOLECULAR_WEIGHT>
927.091

> <EXACT_MASS>
926.487515543

$$$$

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       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.596   7.438   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      18.274  -4.565   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.734   0.770   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   44                                                  
CONECT    6    5    7   42   43                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   41                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16   40                                             
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   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32                                                            
CONECT   38   31                                                            
CONECT   39   30                                                            
CONECT   40   15                                                            
CONECT   41   10                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    5   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   65                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   48                                                            
CONECT   55   47   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   59                                                            
CONECT   63   58                                                            
CONECT   64   57                                                            
CONECT   65   46                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
Momordin II (oleanolic acid)	MeSH
Momordin iic	MeSH

Chemical Formula

C₄₇H₇₄O₁₈

Average Mass

927.0910 Da

Monoisotopic Mass

926.48752 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)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1

InChI Key

BAJBCZHVQXVBMJ-BEXQNKOFSA-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
Bupleurum chinense	LOTUS Database	35616633
Momordica cochinchinensis	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
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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

C00057698

Chemspider ID

62918777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang HT, Lin YC, Zhang LJ, Liaw CC, Chen HY, Hsueh MT, Kuo YH: Anti-Inflammatory and anti-proliferative oleanane-type triterpene glycosides from the vine of Momordica cochinchinensis. Nat Prod Res. 2021 Aug;35(16):2707-2714. doi: 10.1080/14786419.2019.1666383. Epub 2019 Sep 19. [PubMed:31533481 ]
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 ]
Awadallah AK, Osman ME, Ibrahim MA, Bernardes ES, Dias-Baruffi M, Konozy EH: Isolation and partial characterization of 3 nontoxic d-galactose-specific isolectins from seeds of Momordica balsamina. J Mol Recognit. 2017 Feb;30(2). doi: 10.1002/jmr.2582. Epub 2016 Oct 24. [PubMed:27774692 ]

Showing NP-Card for Momordin II (NP0141196)

MOL for NP0141196 (Momordin II)

3D MOL for NP0141196 (Momordin II)

3D SDF for NP0141196 (Momordin II)

3D-SDF for NP0141196 (Momordin II)

PDB for NP0141196 (Momordin II)

3D PDB for NP0141196 (Momordin II)

SMILES for NP0141196 (Momordin II)

INCHI for NP0141196 (Momordin II)

Structure for NP0141196 (Momordin II)

3D Structure for NP0141196 (Momordin II)