NP-MRD: Showing NP-Card for (2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate (NP0199552)

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Record Information

Version

2.0

Created at

2022-09-04 18:12:53 UTC

Updated at

2022-09-04 18:12:53 UTC

NP-MRD ID

NP0199552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate

Description

Acetic acid (E)-3-[2',6-diacetoxy-3',5-dimethoxy-5'-formyl-3-biphenylyl]-2-propenyl ester belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. (2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate is found in Pinus taeda. Based on a literature review very few articles have been published on Acetic acid (E)-3-[2',6-diacetoxy-3',5-dimethoxy-5'-formyl-3-biphenylyl]-2-propenyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220122D          

 33 34  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  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
 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
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 17 19  2  0  0  0  0
 12 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 10 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  9 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.8370   -2.8261    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -1.8560    2.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -2.0982    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -3.3713    0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -3.5408    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624   -4.8870   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0987   -0.0307   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.1909    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    1.2281    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    1.4376    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    0.6043    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    0.8751    2.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -0.2121    2.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -0.4664    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1586   -1.5518    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986    0.3249   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    2.1000   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    1.9362   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    2.8224   -2.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    3.8880   -2.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    0.8607   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    0.7681   -1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    1.8038   -1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    1.7254   -2.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    2.7967   -1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -1.0083    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    0.2370    1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    0.6908    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350    1.9977    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370   -0.0530    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380   -3.2507    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -3.7220    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   -2.4532    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -4.2302    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -5.0421   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -2.5709   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -0.4895    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    2.3068    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -0.2902    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074    0.9411    3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    1.8162    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061   -2.4773    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119   -1.1909    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -1.8167   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    2.9204   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    3.5425   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    4.5051   -3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    4.4864   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    2.0332   -3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444    2.4579   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    0.7091   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    1.8620    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    2.7828    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9779    2.2853    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 29  2  0
 29 30  1  0
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 31 33  2  0
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 29  3  1  0
 24 10  1  0
  1 34  1  0
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 32 55  1  0
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 20 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
M  END


  Mrv1652309042220122D          

 33 34  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  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
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 12 13  1  0  0  0  0
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 17 19  2  0  0  0  0
 12 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0199552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=O)=CC(=C1OC(C)=O)C1=CC(\C=C\COC(C)=O)=CC(OC)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O9/c1-14(26)31-8-6-7-17-9-19(23(32-15(2)27)21(11-17)29-4)20-10-18(13-25)12-22(30-5)24(20)33-16(3)28/h6-7,9-13H,8H2,1-5H3/b7-6+

> <INCHI_KEY>
UOUABNNOFBUYPB-VOTSOKGWSA-N

> <FORMULA>
C24H24O9

> <MOLECULAR_WEIGHT>
456.447

> <EXACT_MASS>
456.142032353

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.69133189333948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate

> <JCHEM_LOGP>
2.515844256333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.604935906440707

> <JCHEM_POLAR_SURFACE_AREA>
114.43

> <JCHEM_REFRACTIVITY>
119.25540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   12   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   10   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    9    3   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Value	Source
Acetate (e)-3-[2',6-diacetoxy-3',5-dimethoxy-5'-formyl-3-biphenylyl]-2-propenyl ester	Generator

Chemical Formula

C₂₄H₂₄O₉

Average Mass

456.4470 Da

Monoisotopic Mass

456.14203 Da

IUPAC Name

(2E)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate

Traditional Name

(2E)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=O)=CC(=C1OC(C)=O)C1=CC(\C=C\COC(C)=O)=CC(OC)=C1OC(C)=O

InChI Identifier

InChI=1S/C24H24O9/c1-14(26)31-8-6-7-17-9-19(23(32-15(2)27)21(11-17)29-4)20-10-18(13-25)12-22(30-5)24(20)33-16(3)28/h6-7,9-13H,8H2,1-5H3/b7-6+

InChI Key

UOUABNNOFBUYPB-VOTSOKGWSA-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
Pinus taeda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenol ester
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Benzaldehyde
Benzoyl
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Aryl-aldehyde
Carboxylic acid ester
Carboxylic acid derivative
Ether
Carbonyl group
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.52	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	114.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	119.26 m³·mol⁻¹	ChemAxon
Polarizability	46.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

101932969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate (NP0199552)

MOL for NP0199552 ((2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate)

3D MOL for NP0199552 ((2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate)

3D SDF for NP0199552 ((2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate)

3D-SDF for NP0199552 ((2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate)

PDB for NP0199552 ((2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate)

3D PDB for NP0199552 ((2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate)

SMILES for NP0199552 ((2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate)

INCHI for NP0199552 ((2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate)

Structure for NP0199552 ((2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate)

3D Structure for NP0199552 ((2e)-3-[2',6-bis(acetyloxy)-5'-formyl-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]prop-2-en-1-yl acetate)