NP-MRD: Showing NP-Card for (1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate (NP0264215)

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Record Information

Version

1.0

Created at

2022-09-08 07:39:47 UTC

Updated at

2022-09-08 07:39:48 UTC

NP-MRD ID

NP0264215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate

Description

Berbamine N2'-oxide 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. It was first documented in 2022 (PMID: 36104165). Based on a literature review a significant number of articles have been published on Berbamine N2'-oxide (PMID: 36104164) (PMID: 36104163) (PMID: 36104162) (PMID: 36104161).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082209392D          

 46 52  0  0  1  0            999 V2000
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    0.5837   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0376    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6894    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 46  1  0  0  0  0
M  CHG  2  38   1  40  -1
M  END

     RDKit          3D

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M  CHG  2  38   1  40  -1
M  END


  Mrv1652309082209392D          

 46 52  0  0  1  0            999 V2000
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   -0.4020    0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    0.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    0.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    0.2602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2841    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725   -2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618   -3.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -2.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -3.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -3.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -1.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1356   -2.4315    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4089   -3.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -3.2999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6538   -2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -0.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -1.2375    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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37  6  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 20 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 46  1  0  0  0  0
M  CHG  2  38   1  40  -1
M  END
> <DATABASE_ID>
NP0264215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1[C@@H](CC1=CC=C(O)C(OC5=CC=C(C[C@@H]3[N+](C)([O-])CC2)C=C5)=C1)N(C)CC4

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O7/c1-38-14-12-25-20-34(43-4)36(44-5)37-35(25)28(38)16-23-8-11-30(40)31(18-23)45-26-9-6-22(7-10-26)17-29-27-21-33(46-37)32(42-3)19-24(27)13-15-39(29,2)41/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+,39?/m1/s1

> <INCHI_KEY>
TZXVWWTUOOIJJP-YVSHNDLJSA-N

> <FORMULA>
C37H40N2O7

> <MOLECULAR_WEIGHT>
624.734

> <EXACT_MASS>
624.283551636

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.54021874961458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14R)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate

> <JCHEM_LOGP>
4.981869276532214

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.176606620474153

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.730429376365523

> <JCHEM_PKA_STRONGEST_BASIC>
7.527788829672825

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
177.67719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14R)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.910   3.296   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.452   2.631   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.399   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.750   0.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.389  -1.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.090  -1.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.101  -0.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.937   0.823   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.352   1.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.020   1.381   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.752   0.568   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.393   1.856   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.373   3.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.634  -0.927   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.330  -1.898   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.091  -1.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.823  -1.792   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.061  -0.983   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.475   0.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.172   0.486   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.864   0.077   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.734  -1.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.247  -1.857   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.752  -3.342   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.709  -4.501   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.435  -5.929   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.148  -4.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.830  -2.734   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.875  -5.361   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.383  -6.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.370  -7.293   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.801  -7.088   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.093  -5.657   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.131  -4.512   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.677  -4.695   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.688  -4.758   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.489  -3.593   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.253  -4.539   0.000  0.00  0.00           N+1
HETATM   39  C   UNK     0      -0.763  -5.859   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.713  -6.160   0.000  0.00  0.00           O-1
HETATM   41  C   UNK     0      -1.220  -4.046   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.535  -2.528   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.868  -0.858   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      10.704  -0.286   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.186  -2.209   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.708  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   10   20                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   22                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36    6   38                                                  
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41    5                                                       
CONECT   43   20   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   18                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀N₂O₇

Average Mass

624.7340 Da

Monoisotopic Mass

624.28355 Da

IUPAC Name

(1S,14R)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1[C@@H](CC1=CC=C(O)C(OC5=CC=C(C[C@@H]3[N+](C)([O-])CC2)C=C5)=C1)N(C)CC4

InChI Identifier

InChI=1S/C37H40N2O7/c1-38-14-12-25-20-34(43-4)36(44-5)37-35(25)28(38)16-23-8-11-30(40)31(18-23)45-26-9-6-22(7-10-26)17-29-27-21-33(46-37)32(42-3)19-24(27)13-15-39(29,2)41/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+,39?/m1/s1

InChI Key

TZXVWWTUOOIJJP-YVSHNDLJSA-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
Diaryl ether
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Trialkyl amine oxide
Tertiary amine
Tertiary aliphatic amine
Trisubstituted n-oxide
N-oxide
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Organic zwitterion
Organic salt
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	4.98	ChemAxon
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	7.53	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	177.68 m³·mol⁻¹	ChemAxon
Polarizability	66.54 Å³	ChemAxon
Number of Rings	7	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

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

102153975

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bamat NA, Orians CM, Abbasi S, Morley CJ, Ross Russell R, Panitch HB, Handley SC, Foglia EE, Posencheg MA, Kirpalani H: Use of ventilation/perfusion mismatch to guide individualised CPAP level selection in preterm infants: a feasibility trial. Arch Dis Child Fetal Neonatal Ed. 2022 Sep 14. pii: archdischild-2022-324474. doi: 10.1136/archdischild-2022-324474. [PubMed:36104165 ]
Kopel D, Gottschalk CH: The Epidemiology of Primary Headache Disorders. Semin Neurol. 2022 Sep 14. doi: 10.1055/a-1942-6823. [PubMed:36104164 ]
Cleary NM, O'Gorman A: Hyaluronidase for localised infusion site reaction during continuous subcutaneous infusion. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003909. doi: 10.1136/spcare-2022-003909. [PubMed:36104163 ]
Hayes J, Waldron D, Levins KJ, Gaffney L, Azhar M, Beatty S, Mannion E: Methadone prescribed as an analgesic by a specialist palliative medicine team in an acute hospital inpatient setting: retrospective study. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003586. doi: 10.1136/spcare-2022-003586. [PubMed:36104162 ]
Peiro I, Milla J, Arribas L, Hurtos L, Gonzalez-Tampan AR, Bellver M, Fort E, Molina-Mata K, Joudanin JR, Valcarcel J, Gonzalez-Barboteo J: Venting percutaneous radiologic gastrostomy in malignant bowel obstruction: safety and effectiveness in a comprehensive cancer centre. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003895. doi: 10.1136/spcare-2022-003895. [PubMed:36104161 ]
LOTUS database [Link]

Showing NP-Card for (1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate (NP0264215)

MOL for NP0264215 ((1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate)

3D MOL for NP0264215 ((1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate)

3D SDF for NP0264215 ((1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate)

3D-SDF for NP0264215 ((1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate)

PDB for NP0264215 ((1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate)

3D PDB for NP0264215 ((1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate)

SMILES for NP0264215 ((1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate)

INCHI for NP0264215 ((1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate)

Structure for NP0264215 ((1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate)

3D Structure for NP0264215 ((1s,14r)-9-hydroxy-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-30-ium-30-olate)