NP-MRD: Showing NP-Card for 10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol (NP0317944)

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Record Information

Version

2.0

Created at

2022-09-11 18:08:12 UTC

Updated at

2022-09-11 18:08:12 UTC

NP-MRD ID

NP0317944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol

Description

10,21,25-Trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]Hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-9-ol 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. 10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol is found in Cissampelos pareira. 10,21,25-Trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]Hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-9-ol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501202D          

 45 51  0  0  0  0            999 V2000
   -1.0738   -3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -3.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4038   -0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8362   -2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6380   -4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.1280    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
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 39 40  2  0  0  0  0
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 27 42  1  0  0  0  0
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 22 44  1  0  0  0  0
 20 45  2  0  0  0  0
  8 45  1  0  0  0  0
 13 45  1  0  0  0  0
M  END

     RDKit          3D

 85 91  0  0  0  0  0  0  0  0999 V2000
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   -1.9965    3.9251    3.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    3.3173    2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    3.5263    3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3657    2.6675   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 70  1  0
 28 69  1  0
M  END


  Mrv1533004181501202D          

 45 51  0  0  0  0            999 V2000
   -1.0738   -3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -3.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4038   -0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825   -1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -4.8438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290   -4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -5.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -5.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -5.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -5.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -4.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -5.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -5.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -3.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -3.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   -4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.1280    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  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  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
 24 25  2  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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  2  0  0  0  0
  6 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 27 42  1  0  0  0  0
 32 42  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  2  0  0  0  0
 22 44  1  0  0  0  0
 20 45  2  0  0  0  0
  8 45  1  0  0  0  0
 13 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2CC3N(C)CCC4=CC(OC)=C(O)C(OC5=CC=C(CC6N(C)CCC7=CC(OC)=C(OC1=C2)C=C67)C=C5)=C34

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3

> <INCHI_KEY>
MYHQIVSWYXBWOC-UHFFFAOYSA-N

> <FORMULA>
C37H40N2O6

> <MOLECULAR_WEIGHT>
608.735

> <EXACT_MASS>
608.288637016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.41086223938402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-9-ol

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
6.067195699325408

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.178870898384423

> <JCHEM_PKA_STRONGEST_BASIC>
9.275906851872293

> <JCHEM_POLAR_SURFACE_AREA>
72.86000000000001

> <JCHEM_REFRACTIVITY>
175.63229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -2.004  -6.128   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.464  -6.141   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.317  -4.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.509  -3.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.241  -2.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.794  -1.944   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.570  -0.380   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.270  -0.052   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.424  -1.303   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.897  -1.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.918  -2.727   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.355  -3.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.145  -1.777   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.226  -2.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.477  -1.951   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.785  -2.763   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.171  -3.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.640  -0.532   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.087  -0.004   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.636   0.416   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.479   0.030   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.172  -1.656   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.114  -2.878   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.028  -4.386   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.377  -5.096   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.432  -6.491   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.390  -7.797   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.364  -9.042   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.881  -8.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.886 -10.514   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.366 -10.819   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.307  -9.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.779 -10.044   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.693  -8.931   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.211  -9.348   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.831 -10.841   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.044  -7.392   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.865  -6.238   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.886  -4.893   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.473  -3.428   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.604  -7.095   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.791  -8.165   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.658  -4.132   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.530  -2.535   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.984  -0.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   43                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38    3   40                                                  
CONECT   40   39    6                                                       
CONECT   41   37   42                                                       
CONECT   42   41   27   32                                                  
CONECT   43   25   44                                                       
CONECT   44   43   22                                                       
CONECT   45   20    8   13                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀N₂O₆

Average Mass

608.7350 Da

Monoisotopic Mass

608.28864 Da

IUPAC Name

10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-9-ol

Traditional Name

10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaen-9-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C2CC3N(C)CCC4=CC(OC)=C(O)C(OC5=CC=C(CC6N(C)CCC7=CC(OC)=C(OC1=C2)C=C67)C=C5)=C34

InChI Identifier

InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3

InChI Key

MYHQIVSWYXBWOC-UHFFFAOYSA-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
Cissampelos pareira	LOTUS Database	35616633

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
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
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	5.59	ALOGPS
logP	6.07	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.18	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	175.63 m³·mol⁻¹	ChemAxon
Polarizability	66.41 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

628520

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol (NP0317944)

MOL for NP0317944 (10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol)

3D MOL for NP0317944 (10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol)

3D SDF for NP0317944 (10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol)

3D-SDF for NP0317944 (10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol)

PDB for NP0317944 (10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol)

3D PDB for NP0317944 (10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol)

SMILES for NP0317944 (10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol)

INCHI for NP0317944 (10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol)

Structure for NP0317944 (10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol)

3D Structure for NP0317944 (10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol)