NP-MRD: Showing NP-Card for Esculentoside C (NP0141133)

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Record Information

Version

1.0

Created at

2022-06-29 22:12:38 UTC

Updated at

2022-06-29 22:12:38 UTC

NP-MRD ID

NP0141133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Esculentoside C

Description

Esculentoside C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Esculentoside C is found in Phytolacca acinosa. It was first documented in 2010 (PMID: 20454595). Based on a literature review a small amount of articles have been published on Esculentoside C (PMID: 32480320) (PMID: 28945036).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200122D          

 57 63  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306302200122D          

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M  END
> <DATABASE_ID>
NP0141133

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
NMDFCFOQBAHNPV-RFTJXAPBSA-N

> <FORMULA>
C42H66O15

> <MOLECULAR_WEIGHT>
810.975

> <EXACT_MASS>
810.440171425

$$$$

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      -7.171  -1.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.648  -6.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.395  -6.723   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.755  -7.446   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.422  -2.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.652  -1.183   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.422   0.151   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.962   0.151   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.732  -1.183   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.962  -2.516   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.732   1.485   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.272   1.485   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.042   2.818   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.582   2.818   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.352   1.485   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.582   0.151   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.042   0.151   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.352  -1.183   0.000  0.00  0.00           C+0
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HETATM   41  O   UNK     0      14.892   1.485   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.352   4.152   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.272   4.152   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.652   1.485   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.112  -1.183   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.979  -6.715   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.208  -6.517   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.886  -1.990   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.065  -2.980   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.153  -0.473   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.600   0.054   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49   54                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   48   51                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   50                                             
CONECT    9    8   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14   47                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18   46                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   45                                                  
CONECT   28   27   29   44                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34                                                            
CONECT   44   28                                                            
CONECT   45   27                                                            
CONECT   46   17                                                            
CONECT   47   13                                                            
CONECT   48    9    5   49                                                  
CONECT   49   48    2                                                       
CONECT   50    8                                                            
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54    2   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₆O₁₅

Average Mass

810.9750 Da

Monoisotopic Mass

810.44017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1

InChI Key

NMDFCFOQBAHNPV-RFTJXAPBSA-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
Phytolacca acinosa	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
Disaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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

C00057491

Chemspider ID

8899432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10724099

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choe S, Jeong S, Jang M, Yeom H, Moon S, Kang M, Yang W, Kim S: Identification of phytolaccosides in biological samples from pokeweed intoxication patients using liquid chromatography-tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2020 Jul 15;1149:122123. doi: 10.1016/j.jchromb.2020.122123. Epub 2020 Apr 21. [PubMed:32480320 ]
Yu HL, Zhang CC, Wu H, Wang KL, Wang W, Shan XL: [Effect of vinegar processing on esculentosides in n-BuOH fraction and main toxic components in Phytolaccae Radix]. Zhongguo Zhong Yao Za Zhi. 2017 Jan;42(1):125-129. doi: 10.19540/j.cnki.cjcmm.20161222.009. [PubMed:28945036 ]
Ma J, Chen Q, Lai D, Sun W, Zhang T, Ito Y: Separation and purification of triterpene saponins from roots of Radix phytolaccae by high-speed countercurrent chromatography coupled with evaporative light scattering detection. J Liq Chromatogr Relat Technol. 2010 Jan 1;33(4):563-571. doi: 10.1080/10826070903574659. [PubMed:20454595 ]

Showing NP-Card for Esculentoside C (NP0141133)

MOL for NP0141133 (Esculentoside C)

3D MOL for NP0141133 (Esculentoside C)

3D SDF for NP0141133 (Esculentoside C)

3D-SDF for NP0141133 (Esculentoside C)

PDB for NP0141133 (Esculentoside C)

3D PDB for NP0141133 (Esculentoside C)

SMILES for NP0141133 (Esculentoside C)

INCHI for NP0141133 (Esculentoside C)

Structure for NP0141133 (Esculentoside C)

3D Structure for NP0141133 (Esculentoside C)