NP-MRD: Showing NP-Card for (12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol (NP0226634)

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Record Information

Version

1.0

Created at

2022-09-06 05:44:33 UTC

Updated at

2022-09-06 05:44:33 UTC

NP-MRD ID

NP0226634

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol

Description

5-Hydroxythalmine 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,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol is found in Thalictrum cultratum. It was first documented in 2022 (PMID: 36088123). Based on a literature review a significant number of articles have been published on 5-Hydroxythalmine (PMID: 36088122) (PMID: 36088121) (PMID: 36088120) (PMID: 36088119) (PMID: 36088110) (PMID: 36088109).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062207442D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062207442D          

 46 52  0  0  1  0            999 V2000
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   -0.9515    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360    2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    0.6099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3828   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -2.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -2.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -3.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -4.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -4.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -3.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -3.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -2.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -2.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -2.3685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5414   -1.6214    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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  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  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 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
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 25 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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 43  1  1  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226634

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C[C@@H]3N(C)CCC4=C3C=C(OC3=C5CCN(C)[C@@H](CC6=CC=C(OC1=C2)C=C6)C5=CC(OC)=C3O)C(OC)=C4O

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O7/c1-38-14-12-24-26-20-33(37(44-5)34(24)40)46-36-25-13-15-39(2)28(27(25)19-32(43-4)35(36)41)16-21-6-9-23(10-7-21)45-31-18-22(17-29(26)38)8-11-30(31)42-3/h6-11,18-20,28-29,40-41H,12-17H2,1-5H3/t28-,29-/m0/s1

> <INCHI_KEY>
AJJJRLMIDHHVRN-VMPREFPWSA-N

> <FORMULA>
C37H40N2O7

> <MOLECULAR_WEIGHT>
624.734

> <EXACT_MASS>
624.283551636

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.84765094179649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2^{14,17}.1^{19,23}.0^{3,8}.0^{7,12}.0^{29,33}]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol

> <JCHEM_LOGP>
5.612144012661688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.817200935801038

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.051554998887216

> <JCHEM_PKA_STRONGEST_BASIC>
7.971102556154675

> <JCHEM_POLAR_SURFACE_AREA>
93.09

> <JCHEM_REFRACTIVITY>
177.61319999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2^{14,17}.1^{19,23}.0^{3,8}.0^{7,12}.0^{29,33}]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.310   2.748   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.776   2.615   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.124   1.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.054  -0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.413  -1.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.147  -1.659   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.017  -0.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.448   1.129   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.417   2.414   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.810   3.224   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.529   1.853   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.081   1.763   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.061   2.979   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.294   4.352   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.706   4.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.557   2.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.749   1.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.181  -0.361   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.635  -0.378   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.866  -1.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.326  -1.723   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.576  -3.069   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.673  -2.996   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.881  -4.316   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.216  -3.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.037  -1.677   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.610  -1.443   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.256  -0.024   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.337   1.231   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.994   2.624   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.556  -4.586   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.083  -5.299   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.687  -4.538   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.256  -5.215   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.269  -6.787   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.614  -7.596   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.581  -9.136   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.977  -6.855   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.273  -7.687   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.642  -6.980   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.918  -7.577   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.560  -6.837   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       0.534  -5.291   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -0.830  -4.578   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.834  -4.421   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.011  -3.027   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                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   17   30                                                  
CONECT   30   29                                                            
CONECT   31   25   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   32   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   35   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   34   46                                                  
CONECT   46   45    6                                                       
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

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C[C@@H]3N(C)CCC4=C3C=C(OC3=C5CCN(C)[C@@H](CC6=CC=C(OC1=C2)C=C6)C5=CC(OC)=C3O)C(OC)=C4O

InChI Identifier

InChI=1S/C37H40N2O7/c1-38-14-12-24-26-20-33(37(44-5)34(24)40)46-36-25-13-15-39(2)28(27(25)19-32(43-4)35(36)41)16-21-6-9-23(10-7-21)45-31-18-22(17-29(26)38)8-11-30(31)42-3/h6-11,18-20,28-29,40-41H,12-17H2,1-5H3/t28-,29-/m0/s1

InChI Key

AJJJRLMIDHHVRN-VMPREFPWSA-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
Thalictrum cultratum	LOTUS Database	35616633

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
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Amine
Organic oxygen 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

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

160406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

184486

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu X, Rothrock MJ Jr, Reeves J, Kumar GD, Mishra A: Using E. coli population to predict foodborne pathogens in pastured poultry farms. Food Microbiol. 2022 Dec;108:104092. doi: 10.1016/j.fm.2022.104092. Epub 2022 Jul 14. [PubMed:36088123 ]
Lanzl MI, Zwietering MH, Abee T, den Besten HMW: Combining enrichment with multiplex real-time PCR leads to faster detection and identification of Campylobacter spp. in food compared to ISO 10272-1:2017. Food Microbiol. 2022 Dec;108:104117. doi: 10.1016/j.fm.2022.104117. Epub 2022 Aug 19. [PubMed:36088122 ]
Cacciatore FA, Maders C, Alexandre B, Barreto Pinilla CM, Brandelli A, da Silva Malheiros P: Carvacrol encapsulation into nanoparticles produced from chia and flaxseed mucilage: Characterization, stability and antimicrobial activity against Salmonella and Listeria monocytogenes. Food Microbiol. 2022 Dec;108:104116. doi: 10.1016/j.fm.2022.104116. Epub 2022 Aug 18. [PubMed:36088121 ]
Liu X, Li Y, Micallef SA: Developmentally related and drought-induced shifts in the kale metabolome limited Salmonella enterica association, providing novel insights to enhance food safety. Food Microbiol. 2022 Dec;108:104113. doi: 10.1016/j.fm.2022.104113. Epub 2022 Aug 18. [PubMed:36088120 ]
Dos Santos AMP, Panzenhagen P, Ferrari RG, Conte-Junior CA: Large-scale genomic analysis reveals the pESI-like megaplasmid presence in Salmonella Agona, Muenchen, Schwarzengrund, and Senftenberg. Food Microbiol. 2022 Dec;108:104112. doi: 10.1016/j.fm.2022.104112. Epub 2022 Aug 12. [PubMed:36088119 ]
Soare C, Mazeri S, McAteer S, McNeilly TN, Seguino A, Chase-Topping M: The microbial condition of Scottish wild deer carcasses collected for human consumption and the hygiene risk factors associated with Escherichia coli and total coliforms contamination. Food Microbiol. 2022 Dec;108:104102. doi: 10.1016/j.fm.2022.104102. Epub 2022 Aug 7. [PubMed:36088110 ]
Zhao Y, Liu S, Han X, Zhou Z, Mao J: Combined effects of fermentation temperature and Saccharomyces cerevisiae strains on free amino acids, flavor substances, and undesirable secondary metabolites in huangjiu fermentation. Food Microbiol. 2022 Dec;108:104091. doi: 10.1016/j.fm.2022.104091. Epub 2022 Jul 12. [PubMed:36088109 ]
Centeno JA, Lorenzo JM, Carballo J: Effects of autochthonous Kluyveromyces lactis and commercial Enterococcus faecium adjunct cultures on the volatile profile and the sensory characteristics of short-ripened acid-curd Cebreiro cheese. Food Microbiol. 2022 Dec;108:104101. doi: 10.1016/j.fm.2022.104101. Epub 2022 Aug 1. [PubMed:36088116 ]
Liu MK, Liu CY, Tian XH, Feng J, Guo XJ, Liu Y, Zhang XY, Tang YM: Bioremediation of degraded pit mud by indigenous microbes for Baijiu production. Food Microbiol. 2022 Dec;108:104096. doi: 10.1016/j.fm.2022.104096. Epub 2022 Aug 4. [PubMed:36088112 ]
Chen J, Yang R, Wang Y, Koseki S, Fu L, Wang Y: Inhibitory effect of d-Tryptophan on the spoilage potential of Shewanella baltica and Pseudomonas fluorescens and its potential application in salmon fillet preservation. Food Microbiol. 2022 Dec;108:104104. doi: 10.1016/j.fm.2022.104104. Epub 2022 Aug 9. [PubMed:36088118 ]
Wicaksono WA, Buko A, Kusstatscher P, Sinkkonen A, Laitinen OH, Virtanen SM, Hyoty H, Cernava T, Berg G: Modulation of the food microbiome by apple fruit processing. Food Microbiol. 2022 Dec;108:104103. doi: 10.1016/j.fm.2022.104103. Epub 2022 Aug 4. [PubMed:36088117 ]
Jyung S, Kang JW, Kang DH: L. monocytogens exhibited less cell membrane damage, lipid peroxidation, and intracellular reactive oxygen species accumulation after plasma-activated water treatment compared to E. coli O157:H7 and S. Typhimurium. Food Microbiol. 2022 Dec;108:104098. doi: 10.1016/j.fm.2022.104098. Epub 2022 Jul 30. [PubMed:36088114 ]
Parafati L, Restuccia C, Cirvilleri G: Efficacy and mechanism of action of food isolated yeasts in the control of Aspergillus flavus growth on pistachio nuts. Food Microbiol. 2022 Dec;108:104100. doi: 10.1016/j.fm.2022.104100. Epub 2022 Aug 6. [PubMed:36088115 ]
Tofalo R, Perpetuini G, Rossetti AP, Gaggiotti S, Piva A, Olivastri L, Cichelli A, Compagnone D, Arfelli G: Impact of Saccharomyces cerevisiae and non-Saccharomyces yeasts to improve traditional sparkling wines production. Food Microbiol. 2022 Dec;108:104097. doi: 10.1016/j.fm.2022.104097. Epub 2022 Jul 20. [PubMed:36088113 ]
Taibi A, Diop A, Leneveu-Jenvrin C, Broussolle V, Lortal S, Meot JM, Soria C, Chillet M, Lechaudel M, Minier J, Constancias F, Remize F, Meile JC: Dynamics of bacterial and fungal communities of mango: From the tree to ready-to-Eat products. Food Microbiol. 2022 Dec;108:104095. doi: 10.1016/j.fm.2022.104095. Epub 2022 Jul 18. [PubMed:36088111 ]
Sharma S, Stansbury R: Response. Chest. 2022 Sep;162(3):e154-e155. doi: 10.1016/j.chest.2022.05.022. [PubMed:36088108 ]
Hunasikatti M: Sleep-Disordered Breathing in Hospitalized Patients. Chest. 2022 Sep;162(3):e153-e154. doi: 10.1016/j.chest.2022.04.155. [PubMed:36088107 ]
Mahendran AJ, Gupta N: Hypereosinophilic Syndrome vs Antineutrophil Cytoplasmic Antibody-Negative Eosinophilic Granulomatous Polyangiitis: The Need to Untangle the Spectrum. Chest. 2022 Sep;162(3):e152-e153. doi: 10.1016/j.chest.2022.04.157. [PubMed:36088106 ]
Frush BW, Curlin FA: Response. Chest. 2022 Sep;162(3):e151-e152. doi: 10.1016/j.chest.2022.04.149. [PubMed:36088105 ]
Kussin PS, Dahhan T: Physicians Should Not Offer to Pray With Patients in the ICU. Chest. 2022 Sep;162(3):e151. doi: 10.1016/j.chest.2022.04.150. [PubMed:36088104 ]
LOTUS database [Link]

Showing NP-Card for (12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol (NP0226634)

MOL for NP0226634 ((12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol)

3D MOL for NP0226634 ((12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol)

3D SDF for NP0226634 ((12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol)

3D-SDF for NP0226634 ((12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol)

PDB for NP0226634 ((12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol)

3D PDB for NP0226634 ((12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol)

SMILES for NP0226634 ((12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol)

INCHI for NP0226634 ((12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol)

Structure for NP0226634 ((12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol)

3D Structure for NP0226634 ((12s,25s)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2¹⁴,¹⁷.1¹⁹,²³.0³,⁸.0⁷,¹².0²⁹,³³]hexatriaconta-1(32),3(8),4,6,14,16,19(34),20,22,29(33),30,35-dodecaene-4,30-diol)