NP-MRD: Showing NP-Card for (+)-Cycleatjehenine (NP0067504)

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Record Information

Version

2.0

Created at

2022-04-28 12:21:24 UTC

Updated at

2022-04-28 12:21:24 UTC

NP-MRD ID

NP0067504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Cycleatjehenine

Description

CHEMBL487904 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. (+)-Cycleatjehenine is found in Cyclea atjehensis and Cyclea atjehensis Forman. Based on a literature review very few articles have been published on CHEMBL487904.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214212D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282214212D          

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    6.7032    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911    3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    3.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2820    4.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002    4.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5184    1.8935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2136    2.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9696    2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0458    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1403    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5711    3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441    5.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0170    5.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808    4.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    4.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021    1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    0.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006    0.7375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 33 36  1  0  0  0  0
 30 37  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 18 44  2  0  0  0  0
  4 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC3=C(OC)C=C4C=CN=C(CC5=CC=C(COC6=C(OC)C=C7CCN(C)[C@@H](CC(C=C1)=C2)C7=C6O)C=C5)C4=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O6/c1-39-14-12-26-19-34(43-4)37-36(40)35(26)29(39)16-24-9-10-30(41-2)32(17-24)45-33-20-27-25(18-31(33)42-3)11-13-38-28(27)15-22-5-7-23(8-6-22)21-44-37/h5-11,13,17-20,29,40H,12,14-16,21H2,1-4H3/t29-/m0/s1

> <INCHI_KEY>
CDOJYPOTMCBEQY-LJAQVGFWSA-N

> <FORMULA>
C37H36N2O6

> <MOLECULAR_WEIGHT>
604.703

> <EXACT_MASS>
604.257336887

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.81576718918515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.2^{9,12}.1^{18,22}.0^{11,16}.0^{27,31}]heptatriaconta-1(30),3,5,9(35),10,12(34),18(33),19,21,24,26,28,31,36-tetradecaen-10-ol

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.692376697926696

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.420041967791295

> <JCHEM_PKA_STRONGEST_BASIC>
8.351040991291418

> <JCHEM_POLAR_SURFACE_AREA>
82.51

> <JCHEM_REFRACTIVITY>
173.18389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.2^{9,12}.1^{18,22}.0^{11,16}.0^{27,31}]heptatriaconta-1(30),3,5,9(35),10,12(34),18(33),19,21,24,26,28,31,36-tetradecaen-10-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      23.355  -0.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.108   1.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.659   1.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.483   0.835   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.655  -0.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.153  -1.232   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.442  -2.745   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.276  -3.751   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.462  -1.882   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.086  -2.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.466  -2.606   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.461  -1.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.134  -0.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.714  -0.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.739  -2.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.063  -3.351   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.827   0.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.814   1.801   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.146   3.406   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.930   4.396   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.094   5.931   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.513   6.551   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.797   5.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.593   4.114   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.236   6.389   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.780   6.868   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.326   8.358   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.854   8.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.865   7.484   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.414   5.977   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.369   4.687   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.501   3.534   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      22.799   4.425   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      24.210   3.789   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.352   2.251   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.662   5.959   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.866   5.714   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.322   9.526   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.832  10.979   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.657   8.084   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.402   8.976   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.477   3.887   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.151   2.388   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      10.296   1.344   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      19.041   1.377   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31    3   33                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34    2                                                       
CONECT   36   33                                                            
CONECT   37   30   26                                                       
CONECT   38   27   39                                                       
CONECT   39   38                                                            
CONECT   40   22   41                                                       
CONECT   41   40                                                            
CONECT   42   20   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   18                                                       
CONECT   45    4                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₆N₂O₆

Average Mass

604.7030 Da

Monoisotopic Mass

604.25734 Da

IUPAC Name

(16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.2^{9,12}.1^{18,22}.0^{11,16}.0^{27,31}]heptatriaconta-1(30),3,5,9(35),10,12(34),18(33),19,21,24,26,28,31,36-tetradecaen-10-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2OC3=C(OC)C=C4C=CN=C(CC5=CC=C(COC6=C(OC)C=C7CCN(C)[C@@H](CC(C=C1)=C2)C7=C6O)C=C5)C4=C3

InChI Identifier

InChI=1S/C37H36N2O6/c1-39-14-12-26-19-34(43-4)37-36(40)35(26)29(39)16-24-9-10-30(41-2)32(17-24)45-33-20-27-25(18-31(33)42-3)11-13-38-28(27)15-22-5-7-23(8-6-22)21-44-37/h5-11,13,17-20,29,40H,12,14-16,21H2,1-4H3/t29-/m0/s1

InChI Key

CDOJYPOTMCBEQY-LJAQVGFWSA-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
Cyclea atjehensis	Plant	KNApSAcK
Cyclea atjehensis Forman	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
Isoquinoline
Tetrahydroisoquinoline
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Aralkylamine
Phenol
Benzenoid
Pyridine
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
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	5.45	ALOGPS
logP	5.69	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.51 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	173.18 m³·mol⁻¹	ChemAxon
Polarizability	65.82 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

Not Available

Chemspider ID

23326507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Cycleatjehenine (NP0067504)

MOL for NP0067504 ((+)-Cycleatjehenine)

3D MOL for NP0067504 ((+)-Cycleatjehenine)

3D SDF for NP0067504 ((+)-Cycleatjehenine)

3D-SDF for NP0067504 ((+)-Cycleatjehenine)

PDB for NP0067504 ((+)-Cycleatjehenine)

3D PDB for NP0067504 ((+)-Cycleatjehenine)

SMILES for NP0067504 ((+)-Cycleatjehenine)

INCHI for NP0067504 ((+)-Cycleatjehenine)

Structure for NP0067504 ((+)-Cycleatjehenine)

3D Structure for NP0067504 ((+)-Cycleatjehenine)