NP-MRD: Showing NP-Card for Mudanpioside C (NP0141225)

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Record Information

Version

1.0

Created at

2022-06-29 22:18:31 UTC

Updated at

2022-06-29 22:18:31 UTC

NP-MRD ID

NP0141225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mudanpioside C

Description

Mudanpioside C belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. It was first documented in 2016 (PMID: 27521818). Based on a literature review a significant number of articles have been published on mudanpioside C (PMID: 30941197) (PMID: 30859657) (PMID: 29703331) (PMID: 28445422).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200182D          

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M  END

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M  END


  Mrv1652306302200182D          

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   -1.4425    1.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -2.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -1.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  7 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 26 40  1  6  0  0  0
 25 41  1  1  0  0  0
 24 42  1  6  0  0  0
  4 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0141225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)C4=CC=CC=C4)[C@H]3C[C@]21O[C@@H]1O[C@H](COC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)15-5-3-2-4-6-15)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)16-7-9-17(31)10-8-16/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
HMSMTLNPCAHHGP-HRCYFWENSA-N

> <FORMULA>
C30H32O13

> <MOLECULAR_WEIGHT>
600.573

> <EXACT_MASS>
600.18429109

$$$$

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       7.637   1.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.966   1.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.305  -0.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.794  -0.663   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.448   0.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.382   1.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.175   1.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.127   2.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.700   2.484   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.150   3.071   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.132   0.834   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.762   3.032   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.900   4.585   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.297   5.233   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.557   4.348   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.434   6.767   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.174   7.653   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.311   9.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.708   9.835   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.968   8.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.831   7.415   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.107  -0.417   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.080  -1.157   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.235  -2.689   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.985  -3.589   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.581  -2.957   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.426  -1.425   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.675  -0.525   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.978  -0.793   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.133   0.739   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.538   1.371   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.693   2.903   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.787   0.471   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.632  -1.061   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.882  -1.962   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.286  -1.330   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.441   0.202   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.192   1.103   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.536  -2.230   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.669  -3.858   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.140  -5.121   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.639  -3.321   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.434  -2.382   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   11   43                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8   22                                             
CONECT    8    7    5    9   12                                             
CONECT    9    8   10   11                                                  
CONECT   10    9    2                                                       
CONECT   11    9    4                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    7   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   42                                                  
CONECT   25   24   26   41                                                  
CONECT   26   25   27   40                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36                                                            
CONECT   40   26                                                            
CONECT   41   25                                                            
CONECT   42   24                                                            
CONECT   43    4                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₂O₁₃

Average Mass

600.5730 Da

Monoisotopic Mass

600.18429 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)C4=CC=CC=C4)[C@H]3C[C@]21O[C@@H]1O[C@H](COC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)15-5-3-2-4-6-15)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)16-7-9-17(31)10-8-16/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1

InChI Key

HMSMTLNPCAHHGP-HRCYFWENSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Monoterpenoid
Nopinane monoterpenoid
Pinane monoterpenoid
Benzoate ester
Aromatic monoterpenoid
Benzoic acid or derivatives
Furofuran
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxepane
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Meta-dioxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

10260957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21631098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu Y, Liu W, Zhang M, Deng Y, Jiang M, Bai G: The Screening Research of NF-kappaB Inhibitors from Moutan Cortex Based on Bioactivity-Integrated UPLC-Q/TOF-MS. Evid Based Complement Alternat Med. 2019 Mar 3;2019:6150357. doi: 10.1155/2019/6150357. eCollection 2019. [PubMed:30941197 ]
Lu Y, Deng Y, Liu W, Jiang M, Bai G: Searching for calcium antagonists for hypertension disease therapy from Moutan Cortex, using bioactivity integrated UHPLC-QTOF-MS. Phytochem Anal. 2019 Jul;30(4):456-463. doi: 10.1002/pca.2828. Epub 2019 Mar 11. [PubMed:30859657 ]
Zhang RH, Li CR, Yang H, Li MN, Tsim KWK, Li P, Gao W: An UPLC-MS/MS method for simultaneous determination of multiple constituents in Guizhi Fuling capsule with ultrafast positive/negative ionization switching. Chin J Nat Med. 2018 Apr;16(4):313-320. doi: 10.1016/S1875-5364(18)30061-X. [PubMed:29703331 ]
Zhang Q, Lei HM, Wang PL, Ma ZQ, Zhang Y, Wu JJ, Nie J, Chen SJ, Han WJ, Wang Q, Chen DY, Cai CK, Li Q: Bioactive Components from Qingwen Baidu Decoction against LPS-Induced Acute Lung Injury in Rats. Molecules. 2017 Apr 26;22(5):692. doi: 10.3390/molecules22050692. [PubMed:28445422 ]
Shi YH, Zhu S, Ge YW, Toume K, Wang Z, Batkhuu J, Komatsu K: Characterization and quantification of monoterpenoids in different types of peony root and the related Paeonia species by liquid chromatography coupled with ion trap and time-of-flight mass spectrometry. J Pharm Biomed Anal. 2016 Sep 10;129:581-592. doi: 10.1016/j.jpba.2016.07.031. Epub 2016 Jul 20. [PubMed:27521818 ]

Showing NP-Card for Mudanpioside C (NP0141225)

MOL for NP0141225 (Mudanpioside C)

3D MOL for NP0141225 (Mudanpioside C)

3D SDF for NP0141225 (Mudanpioside C)

3D-SDF for NP0141225 (Mudanpioside C)

PDB for NP0141225 (Mudanpioside C)

3D PDB for NP0141225 (Mudanpioside C)

SMILES for NP0141225 (Mudanpioside C)

INCHI for NP0141225 (Mudanpioside C)

Structure for NP0141225 (Mudanpioside C)

3D Structure for NP0141225 (Mudanpioside C)