NP-MRD: Showing NP-Card for Rauvotetraphylline B (NP0140364)

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Record Information

Version

2.0

Created at

2022-06-29 21:28:10 UTC

Updated at

2022-06-29 21:28:10 UTC

NP-MRD ID

NP0140364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rauvotetraphylline B

Description

Rauvotetraphylline B belongs to the class of organic compounds known as macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids. Based on a literature review very few articles have been published on Rauvotetraphylline B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223282D          

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M  END

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M  END


  Mrv1652306292223282D          

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    5.1263    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -0.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  6  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 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
 26 31  1  6  0  0  0
 25 32  1  1  0  0  0
 24 33  1  6  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
  7 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1/[C@H]2C[C@@H]3N([C@@H](CC4=C3NC3=CC=CC=C43)C2C2=CC(C)=CC(C)=N2)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H37N3O6/c1-4-16-18-11-23-26-19(17-7-5-6-8-20(17)33-26)12-22(25(18)21-10-14(2)9-15(3)32-21)34(23)30(16)40-31-29(38)28(37)27(36)24(13-35)39-31/h4-10,18,22-25,27-31,33,35-38H,11-13H2,1-3H3/b16-4+/t18-,22+,23+,24-,25?,27-,28+,29-,30-,31+/m1/s1

> <INCHI_KEY>
UCCMUMCXKRGZPN-LEPJVDAWSA-N

> <FORMULA>
C31H37N3O6

> <MOLECULAR_WEIGHT>
547.652

> <EXACT_MASS>
547.268235923

> <ALOGPS_LOGP>
2.53

> <ALOGPS_LOGS>
-3.17

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

$$$$

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      -2.847   1.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.181   0.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.645   0.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.560   1.148   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.018   0.495   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.383  -0.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.968  -0.471   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.475   0.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.101   1.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.547   1.345   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.381   2.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.191   3.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.228   4.596   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.418   6.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.810   7.053   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.229   6.454   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.419   4.926   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.457   7.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.837   6.724   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.867  -0.445   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.386  -1.061   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.034  -2.560   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.156  -3.615   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.630  -3.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.752  -4.225   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.400  -5.724   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.926  -6.169   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.803  -5.114   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.573  -7.668   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.695  -8.723   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.522  -6.779   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.227  -3.781   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.983  -1.671   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.015   0.949   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.070   2.071   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.569   1.719   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.013   0.244   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.958  -0.878   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.459  -0.525   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       6.194  -1.403   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   14                                                            
CONECT   20   10    6   21                                                  
CONECT   21   20    3   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32   25                                                            
CONECT   33   24                                                            
CONECT   34    8   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39    7                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₇N₃O₆

Average Mass

547.6520 Da

Monoisotopic Mass

547.26824 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C1/[C@H]2C[C@@H]3N([C@@H](CC4=C3NC3=CC=CC=C43)C2C2=CC(C)=CC(C)=N2)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C31H37N3O6/c1-4-16-18-11-23-26-19(17-7-5-6-8-20(17)33-26)12-22(25(18)21-10-14(2)9-15(3)32-21)34(23)30(16)40-31-29(38)28(37)27(36)24(13-35)39-31/h4-10,18,22-25,27-31,33,35-38H,11-13H2,1-3H3/b16-4+/t18-,22+,23+,24-,25?,27-,28+,29-,30-,31+/m1/s1

InChI Key

UCCMUMCXKRGZPN-LEPJVDAWSA-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 macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Macroline alkaloids

Sub Class

Not Available

Direct Parent

Macroline alkaloids

Alternative Parents

Substituents

Macroline skeleton
Sarpagine-skeleton
Vobasan skeleton
Beta-carboline
Pyridoindole
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
3-alkylindole
Indole
Indole or derivatives
Quinuclidine
Methylpyridine
Benzenoid
Monosaccharide
Oxane
Piperidine
Pyridine
Pyrrole
Heteroaromatic compound
Secondary alcohol
Azacycle
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Primary 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

34965530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133561885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Rauvotetraphylline B (NP0140364)

MOL for NP0140364 (Rauvotetraphylline B)

3D MOL for NP0140364 (Rauvotetraphylline B)

3D SDF for NP0140364 (Rauvotetraphylline B)

3D-SDF for NP0140364 (Rauvotetraphylline B)

PDB for NP0140364 (Rauvotetraphylline B)

3D PDB for NP0140364 (Rauvotetraphylline B)

SMILES for NP0140364 (Rauvotetraphylline B)

INCHI for NP0140364 (Rauvotetraphylline B)

Structure for NP0140364 (Rauvotetraphylline B)

3D Structure for NP0140364 (Rauvotetraphylline B)