NP-MRD: Showing NP-Card for (12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one (NP0305722)

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Record Information

Version

2.0

Created at

2022-09-10 21:46:39 UTC

Updated at

2022-09-10 21:46:39 UTC

NP-MRD ID

NP0305722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one

Description

Repanduline belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. (12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one was first documented in 1967 (PMID: 5624078). Based on a literature review a small amount of articles have been published on Repanduline (PMID: 5624077) (PMID: 5624076).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223462D          

 46 54  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102223462D          

 46 54  0  0  1  0            999 V2000
    6.6851    3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733    2.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4456    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9975    0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033    0.6920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8138   -0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782   -1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8668   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1208   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774   -3.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3533   -3.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -3.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230   -4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529   -2.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -2.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2649   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   -0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -2.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    1.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424    1.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8030    0.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    2.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   -2.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923   -1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0502   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810   -0.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7460   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5906   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 24 29  1  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
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  1  0  0  0
 26 37  1  0  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 11 42  1  0  0  0  0
  7 43  1  1  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3[C@H](CC4=CC5=C(OCO5)C(OC5=CC=C(C[C@H]6N(C)CCC7=CC8=C(O[C@@]3(CO8)C1=O)C=C67)C=C5)=C4)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O7/c1-38-10-8-23-16-29-30-18-26(23)27(38)12-21-4-6-25(7-5-21)45-32-15-22(14-31-35(32)44-20-43-31)13-28-34-24(9-11-39(28)2)17-33(41-3)36(40)37(34,46-30)19-42-29/h4-7,14-18,27-28H,8-13,19-20H2,1-3H3/t27-,28+,37-/m1/s1

> <INCHI_KEY>
ZJPDWMDHODYSGY-UBISDZRYSA-N

> <FORMULA>
C37H36N2O7

> <MOLECULAR_WEIGHT>
620.702

> <EXACT_MASS>
620.252251507

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
66.17020989582451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12S,20S,31R)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1^{3,10}.1^{12,16}.1^{20,24}.1^{23,27}.0^{4,8}.0^{26,31}.0^{20,40}]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one

> <JCHEM_LOGP>
4.802548616999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
7.813845584566346

> <JCHEM_POLAR_SURFACE_AREA>
78.93

> <JCHEM_REFRACTIVITY>
173.44439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12S,20S,31R)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1^{3,10}.1^{12,16}.1^{20,24}.1^{23,27}.0^{4,8}.0^{26,31}.0^{20,40}]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      12.479   6.086   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.897   4.660   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.841   3.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.389   1.633   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.898   0.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.929   1.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.619   1.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.074   0.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.319  -1.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.811  -1.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.826  -2.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.551  -4.181   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.041  -4.573   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.892  -2.965   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.131  -5.753   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.593  -6.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.824  -5.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.295  -4.835   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.300  -6.018   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.032  -7.446   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.603  -7.629   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.925  -5.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.665  -3.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.828  -2.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.231  -1.649   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.342  -0.078   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.114   0.878   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.733   0.229   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.600  -1.323   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.163  -1.863   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.924  -3.386   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.140  -4.369   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.837  -5.879   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.216   2.447   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.569   3.124   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.959   2.344   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.699   0.592   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.345   3.433   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.802   3.931   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      18.068  -3.911   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.279  -2.385   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.894  -1.713   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      16.765  -0.172   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      18.193  -0.749   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.588  -1.172   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.169  -0.791   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   23   33                                                  
CONECT   33   32                                                            
CONECT   34   27   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    6   37   38                                             
CONECT   37   36   26                                                       
CONECT   38   36    3   39                                                  
CONECT   39   38                                                            
CONECT   40   12   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   11                                                       
CONECT   43    7   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₆N₂O₇

Average Mass

620.7020 Da

Monoisotopic Mass

620.25225 Da

IUPAC Name

(12S,20S,31R)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1^{3,10}.1^{12,16}.1^{20,24}.1^{23,27}.0^{4,8}.0^{26,31}.0^{20,40}]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3[C@H](CC4=CC5=C(OCO5)C(OC5=CC=C(C[C@H]6N(C)CCC7=CC8=C(O[C@@]3(CO8)C1=O)C=C67)C=C5)=C4)N(C)CC2

InChI Identifier

InChI=1S/C37H36N2O7/c1-38-10-8-23-16-29-30-18-26(23)27(38)12-21-4-6-25(7-5-21)45-32-15-22(14-31-35(32)44-20-43-31)13-28-34-24(9-11-39(28)2)17-33(41-3)36(40)37(34,46-30)19-42-29/h4-7,14-18,27-28H,8-13,19-20H2,1-3H3/t27-,28+,37-/m1/s1

InChI Key

ZJPDWMDHODYSGY-UBISDZRYSA-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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Isoquinolone
Diaryl ether
Tetrahydroisoquinoline
Benzodioxole
Aralkylamine
Alkyl aryl ether
Benzenoid
Para-dioxin
Tertiary aliphatic amine
Tertiary amine
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.8	ChemAxon
pKa (Strongest Basic)	7.81	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.93 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	173.44 m³·mol⁻¹	ChemAxon
Polarizability	66.17 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

C00028899

Chemspider ID

32778287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54602142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aoki K, Harley-Mason J: Alkaloids of Daphnandra species. IX. Synthesis of (+)-hemirepanduline, the recemate of a degradation product of repanduline. J Chem Soc Perkin 1. 1967;19:1957-9. doi: 10.1039/j39670001957. [PubMed:5624078 ]
Bick IR, Bowie JH, Harley-Mason J, Williams DH: Alkaloids of Daphnandra species. 8. The structure of repanduline. The evidence based on mass spectrometry and nuclear magnetic resonance. J Chem Soc Perkin 1. 1967;19:1951-7. doi: 10.1039/j39670001951. [PubMed:5624077 ]
Harley-Mason J, Howard AS, Taylor WI, Vernengo MJ, Bick IR, Clezy PS: Alkaloids od Daphnandra species. VII. Chemical evidence for the structure of repanduline. J Chem Soc Perkin 1. 1967;19:1948-51. doi: 10.1039/j39670001948. [PubMed:5624076 ]
LOTUS database [Link]

Showing NP-Card for (12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one (NP0305722)

MOL for NP0305722 ((12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one)

3D MOL for NP0305722 ((12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one)

3D SDF for NP0305722 ((12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one)

3D-SDF for NP0305722 ((12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one)

PDB for NP0305722 ((12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one)

3D PDB for NP0305722 ((12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one)

SMILES for NP0305722 ((12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one)

INCHI for NP0305722 ((12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one)

Structure for NP0305722 ((12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one)

3D Structure for NP0305722 ((12s,20s,31r)-18-methoxy-13,30-dimethyl-2,5,7,22,39-pentaoxa-13,30-diazanonacyclo[31.2.2.1³,¹⁰.1¹²,¹⁶.1²⁰,²⁴.1²³,²⁷.0⁴,⁸.0²⁶,³¹.0²⁰,⁴⁰]hentetraconta-1(35),3(41),4(8),9,16(40),17,23,25,27(38),33,36-undecaen-19-one)