NP-MRD: Showing NP-Card for Methylwarifteine (NP0068084)

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Record Information

Version

2.0

Created at

2022-04-28 13:05:28 UTC

Updated at

2022-04-28 13:05:28 UTC

NP-MRD ID

NP0068084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methylwarifteine

Description

CISSAMPAREINE belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Methylwarifteine is found in Cissampelos ovalifolia DC. Based on a literature review very few articles have been published on CISSAMPAREINE.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215052D          

 45 51  0  0  1  0            999 V2000
   11.2294    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4310   -1.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1908   -0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282215052D          

 45 51  0  0  1  0            999 V2000
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    9.4127   -3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1306   -3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420   -3.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7695   -2.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0415   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844    0.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390    0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4032    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3205    0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739   -2.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684   -3.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242   -3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123   -1.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  3 16  1  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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
  1 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  2  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C(CC4=CC=C(OC5=C6[C@@H](CC7=CC=C(COC1=C3O)C=C7)N(C)CCC6=CC(OC)=C5OC)C=C4)=NCC2

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,40H,13-18,21H2,1-4H3/t29-/m1/s1

> <INCHI_KEY>
CXLYPEWFHWCEFN-GDLZYMKVSA-N

> <FORMULA>
C37H38N2O6

> <MOLECULAR_WEIGHT>
606.719

> <EXACT_MASS>
606.272986952

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.34317071020033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.2^{18,21}.1^{8,12}.0^{27,31}.0^{16,35}]heptatriaconta-1(30),3,5,8(35),9,11,18,20,24(32),25,27(31),33,36-tridecaen-32-ol

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.807001438534576

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.351565851652573

> <JCHEM_PKA_STRONGEST_BASIC>
7.988197965601846

> <JCHEM_POLAR_SURFACE_AREA>
81.98000000000002

> <JCHEM_REFRACTIVITY>
174.96529999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.2^{18,21}.1^{8,12}.0^{27,31}.0^{16,35}]heptatriaconta-1(30),3,5,8(35),9,11,18,20,24(32),25,27(31),33,36-tridecaen-32-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      20.962   1.345   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.107   0.171   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.918  -1.458   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      23.205  -2.344   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      24.623  -1.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.833  -0.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.599   0.704   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.014   2.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.910   3.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.422   2.842   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.341   3.939   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.851   3.552   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      23.282   4.769   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      22.173   5.838   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.052  -3.876   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.202  -2.921   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.459  -4.358   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.150  -3.510   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.763  -4.185   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.570  -5.734   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.911  -6.587   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.334  -5.929   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.945  -5.722   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.503  -5.107   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.144  -4.282   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.338  -2.737   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.122  -1.733   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.685  -2.380   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.441  -1.458   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.579   0.088   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.984   0.731   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.296  -0.126   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.326   1.119   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.598   2.116   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.293   3.519   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.863   3.629   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.830   2.359   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.419   1.905   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.074   0.989   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.532   0.867   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.486  -3.944   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.711  -4.885   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.514  -6.412   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.738  -7.346   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.770  -2.169   0.000  0.00  0.00           O+0
CONECT    1    2   10   38                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9    1   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14                                                       
CONECT   14   13                                                            
CONECT   15    4                                                            
CONECT   16    3   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37    1                                                       
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   28   42                                                       
CONECT   42   41   25   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   26                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₈N₂O₆

Average Mass

606.7190 Da

Monoisotopic Mass

606.27299 Da

IUPAC Name

(16R)-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.2^{18,21}.1^{8,12}.0^{27,31}.0^{16,35}]heptatriaconta-1(30),3,5,8(35),9,11,18,20,24(32),25,27(31),33,36-tridecaen-32-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C(CC4=CC=C(OC5=C6[C@@H](CC7=CC=C(COC1=C3O)C=C7)N(C)CCC6=CC(OC)=C5OC)C=C4)=NCC2

InChI Identifier

InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,40H,13-18,21H2,1-4H3/t29-/m1/s1

InChI Key

CXLYPEWFHWCEFN-GDLZYMKVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cissampelos ovalifolia DC.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Dihydroisoquinoline
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ketimine
Azacycle
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Imine
Hydrocarbon derivative
Amine
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
logP	5.8	ALOGPS
logP	5.81	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	7.99	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	174.97 m³·mol⁻¹	ChemAxon
Polarizability	65.34 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00025857

Chemspider ID

28510345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

254905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Methylwarifteine (NP0068084)

MOL for NP0068084 (Methylwarifteine)

3D MOL for NP0068084 (Methylwarifteine)

3D SDF for NP0068084 (Methylwarifteine)

3D-SDF for NP0068084 (Methylwarifteine)

PDB for NP0068084 (Methylwarifteine)

3D PDB for NP0068084 (Methylwarifteine)

SMILES for NP0068084 (Methylwarifteine)

INCHI for NP0068084 (Methylwarifteine)

Structure for NP0068084 (Methylwarifteine)

3D Structure for NP0068084 (Methylwarifteine)