NP-MRD: Showing NP-Card for Regelidine (NP0141132)

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Record Information

Version

1.0

Created at

2022-06-29 22:12:35 UTC

Updated at

2022-06-29 22:12:35 UTC

NP-MRD ID

NP0141132

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Regelidine

Description

REGELIDINE belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). Regelidine is found in Tripterygium hypoglaucum and Tripterygium wilfordii. It was first documented in 2016 (PMID: 27113553). Based on a literature review very few articles have been published on REGELIDINE.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200122D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306302200122D          

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   -1.3336   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    2.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    3.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502    2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    3.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    1.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    1.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    3.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137    3.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    3.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -0.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
  6 34  1  1  0  0  0
  5 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
  2 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0141132

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)O[C@]23[C@H](OC(=O)C4=CN=CC=C4)[C@H]1C[C@H](OC(=O)C1=CC=CC=C1)[C@]2(C)[C@H](CC[C@]3(C)O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27+,28-,33+,34+,35+/m1/s1

> <INCHI_KEY>
MZSHQEJWMYSZEP-IMIUDZSCSA-N

> <FORMULA>
C35H37NO8

> <MOLECULAR_WEIGHT>
599.68

> <EXACT_MASS>
599.251917155

$$$$

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       1.130  -1.352   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.018   0.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.558   0.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.254   1.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.416   2.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.844   2.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.084   1.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.033   2.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.298   2.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.611   4.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.990   4.280   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.457   5.981   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.419   7.465   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.087   8.026   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.187   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.426  10.111   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.205  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.745  11.429   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.506  10.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.727   8.761   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.607   1.111   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.188   0.322   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.238   1.026   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.489  -0.247   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.348   3.524   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.440   5.086   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.054   6.535   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.774   5.498   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.727   4.289   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.251   4.510   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -4.822   5.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.869   7.149   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.345   6.929   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.142   4.079   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.146   3.138   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.793   3.387   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.792   2.147   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.425   4.914   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.763   6.305   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.637   7.573   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.172   7.450   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.834   6.060   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.960   4.792   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.614  -1.412   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   44                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7   11   34                                             
CONECT    7    6    2    8   22                                             
CONECT    8    7    9   25                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    9   22   23   24                                             
CONECT   22   21    7                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    8   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34    6                                                            
CONECT   35    5   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44    2                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₇NO₈

Average Mass

599.6800 Da

Monoisotopic Mass

599.25192 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)O[C@]23[C@H](OC(=O)C4=CN=CC=C4)[C@H]1C[C@H](OC(=O)C1=CC=CC=C1)[C@]2(C)[C@H](CC[C@]3(C)O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27+,28-,33+,34+,35+/m1/s1

InChI Key

MZSHQEJWMYSZEP-IMIUDZSCSA-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
Tripterygium hypoglaucum	LOTUS Database	35616633
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Azacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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

28498633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13968328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fan D, Zhu GY, Chen M, Xie LM, Jiang ZH, Xu L, Bai LP: Dihydro-beta-agarofuran sesquiterpene polyesters isolated from the stems of Tripterygium regelii. Fitoterapia. 2016 Jul;112:1-8. doi: 10.1016/j.fitote.2016.04.016. Epub 2016 Apr 22. [PubMed:27113553 ]

Showing NP-Card for Regelidine (NP0141132)

MOL for NP0141132 (Regelidine)

3D MOL for NP0141132 (Regelidine)

3D SDF for NP0141132 (Regelidine)

3D-SDF for NP0141132 (Regelidine)

PDB for NP0141132 (Regelidine)

3D PDB for NP0141132 (Regelidine)

SMILES for NP0141132 (Regelidine)

INCHI for NP0141132 (Regelidine)

Structure for NP0141132 (Regelidine)

3D Structure for NP0141132 (Regelidine)