NP-MRD: Showing NP-Card for Myricanol triacetate (NP0141277)

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Record Information

Version

2.0

Created at

2022-06-29 22:42:36 UTC

Updated at

2022-06-29 22:42:36 UTC

NP-MRD ID

NP0141277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myricanol triacetate

Description

Tricyclo[12.3.1.12,6]Nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,15-triol, 16,17-dimethoxy-, triacetate, (-)- belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Based on a literature review very few articles have been published on Tricyclo[12.3.1.12,6]Nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,15-triol, 16,17-dimethoxy-, triacetate, (-)-.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200422D          

 35 37  0  0  0  0            999 V2000
    2.6204    4.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    2.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    3.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    3.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659    2.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490    0.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454    1.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0314    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1298   -0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -2.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
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  5 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

     RDKit          2D

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   -1.7447   -2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5678   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704   -0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1323   -1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2500   -6.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -5.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7888   -2.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5446   -3.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -4.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0500   -2.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 67  1  0
M  END


  Mrv1652306302200422D          

 35 37  0  0  0  0            999 V2000
    2.6204    4.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    2.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    3.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    3.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659    2.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6666   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490    0.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2086    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454    1.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1298   -0.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5736   -1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8145   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC(C)=O)C2=CC(=C1OC)C1=C(OC(C)=O)C=CC(CCC(CCCC2)OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O8/c1-16(28)33-21-9-7-6-8-20-15-23(26(31-4)27(32-5)25(20)35-18(3)30)22-14-19(10-12-21)11-13-24(22)34-17(2)29/h11,13-15,21H,6-10,12H2,1-5H3

> <INCHI_KEY>
BNBXVUFQYVWVAG-UHFFFAOYSA-N

> <FORMULA>
C27H32O8

> <MOLECULAR_WEIGHT>
484.545

> <EXACT_MASS>
484.20971799

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       4.891   7.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.554   6.210   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.681   4.941   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.089   6.088   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.752   4.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.624   5.967   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.159   5.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.950   4.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.372   3.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.251   2.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.753   1.873   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.739   0.527   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.908  -0.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.444  -0.429   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.116   0.957   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.652   1.069   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.323   2.455   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.458   3.729   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.859   2.567   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.309  -1.703   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.845  -1.591   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.404  -1.995   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.412  -3.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.204   0.649   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.331  -0.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.796  -0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.133   0.891   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.006   2.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.541   2.039   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.344   3.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.216   4.819   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.993  -2.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.120  -3.279   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.783  -4.670   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.585  -3.158   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21                                                       
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   22                                                            
CONECT   24   12   25   29                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30    5                                                       
CONECT   32   25   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₈

Average Mass

484.5450 Da

Monoisotopic Mass

484.20972 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC(C)=O)C2=CC(=C1OC)C1=C(OC(C)=O)C=CC(CCC(CCCC2)OC(C)=O)=C1

InChI Identifier

InChI=1S/C27H32O8/c1-16(28)33-21-9-7-6-8-20-15-23(26(31-4)27(32-5)25(20)35-18(3)30)22-14-19(10-12-21)11-13-24(22)34-17(2)29/h11,13-15,21H,6-10,12H2,1-5H3

InChI Key

BNBXVUFQYVWVAG-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Substituents

Meta,meta-bridged biphenyl
Tricarboxylic acid or derivatives
Anisole
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

8966345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10791033

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Myricanol triacetate (NP0141277)

MOL for NP0141277 (Myricanol triacetate)

3D MOL for NP0141277 (Myricanol triacetate)

3D SDF for NP0141277 (Myricanol triacetate)

3D-SDF for NP0141277 (Myricanol triacetate)

PDB for NP0141277 (Myricanol triacetate)

3D PDB for NP0141277 (Myricanol triacetate)

SMILES for NP0141277 (Myricanol triacetate)

INCHI for NP0141277 (Myricanol triacetate)

Structure for NP0141277 (Myricanol triacetate)

3D Structure for NP0141277 (Myricanol triacetate)