NP-MRD: Showing NP-Card for Anwuweizonic acid (NP0140734)

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Record Information

Version

2.0

Created at

2022-06-29 21:49:18 UTC

Updated at

2022-06-29 21:49:18 UTC

NP-MRD ID

NP0140734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anwuweizonic acid

Description

Anwuweizonic acid is found in Kadsura induta and Schisandra propinqua. Anwuweizonic acid was first documented in 2012 (PMID: 24716128).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223492D          

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M  END

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 28 30  1  0  0  0  0
 23 31  1  6  0  0  0
 15 32  1  6  0  0  0
 14 33  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC\C=C(\C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,24+,28-,29-,30+/m1/s1

> <INCHI_KEY>
KDCSSVADTHDYGI-GOEVOFJGSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.695

> <EXACT_MASS>
454.344695341

$$$$

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       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.984  -0.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.513   0.368   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.094   1.794   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.988   0.157   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19   33                                             
CONECT   15   14   11   16   32                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   18   24   31                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   23                                                            
CONECT   32   15                                                            
CONECT   33   14                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₃

Average Mass

454.6950 Da

Monoisotopic Mass

454.34470 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CC\C=C(\C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,24+,28-,29-,30+/m1/s1

InChI Key

KDCSSVADTHDYGI-GOEVOFJGSA-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
Kadsura induta	LOTUS Database	35616633
Schisandra propinqua	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

Lu Y, Li YQ, Liu YN, Lee KH, Chen DF: Cytotoxic and potential anticancer constituents from the stems of Schisandra pubescens. Pharm Biol. 2013 Sep;51(9):1204-7. doi: 10.3109/13880209.2013.818039. Epub 2013 Jul 25. [PubMed:23883077 ]
Li HX, Fan J, Hu W, Wang C, Kitanaka S, Li HR: Triterpenes from Kadsura coccinea. J Tradit Complement Med. 2012 Apr;2(2):154-7. doi: 10.1016/s2225-4110(16)30089-x. [PubMed:24716128 ]

Showing NP-Card for Anwuweizonic acid (NP0140734)

MOL for NP0140734 (Anwuweizonic acid)

3D MOL for NP0140734 (Anwuweizonic acid)

3D SDF for NP0140734 (Anwuweizonic acid)

3D-SDF for NP0140734 (Anwuweizonic acid)

PDB for NP0140734 (Anwuweizonic acid)

3D PDB for NP0140734 (Anwuweizonic acid)

SMILES for NP0140734 (Anwuweizonic acid)

INCHI for NP0140734 (Anwuweizonic acid)

Structure for NP0140734 (Anwuweizonic acid)

3D Structure for NP0140734 (Anwuweizonic acid)