NP-MRD: Showing NP-Card for trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+ (NP0031330)

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Record Information

Version

2.0

Created at

2021-06-19 22:26:29 UTC

Updated at

2021-06-29 23:59:50 UTC

NP-MRD ID

NP0031330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+

Provided By

JEOL Database JEOL Logo

Description

1Beta-[(E)-2,4,5-Trimethoxystyryl]-2alpha-[(Z)-2,4,5-trimethoxystyryl]cyclobutane belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+ is found in Alpinia flabellata. trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+ was first documented in 2001 (Kikuzaki, H., et al.). Based on a literature review very few articles have been published on 1beta-[(E)-2,4,5-Trimethoxystyryl]-2alpha-[(Z)-2,4,5-trimethoxystyryl]cyclobutane.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100263D          

 64 66  0  0  0  0            999 V2000
    3.0203    1.2480    3.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100263D          

 64 66  0  0  0  0            999 V2000
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   -0.3159   -1.1261   -4.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -1.6154   -3.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2732    1.5163    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    0.3088    3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5692   -0.6958    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9270   -4.3366    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -4.0279   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -2.3399    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -2.7675   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -1.0669   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -0.4503    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    0.8099    4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    3.1009    4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    3.0783    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    5.0867    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    5.4330    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    5.3036    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    4.9026   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8108    1.9830   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    2.4899   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0780   -2.3925   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -0.8257   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -2.0760   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -1.5633   -6.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.5551   -7.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.2338   -6.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391    1.0503   -5.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9411    1.8075   -4.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    3.4385   -4.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    3.1632   -5.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 15 18  1  0  0  0  0
 24 25  1  0  0  0  0
 21 30  2  0  0  0  0
 20 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 30 29  1  0  0  0  0
 14 13  2  0  0  0  0
 29 26  2  0  0  0  0
 13 12  1  0  0  0  0
 12 11  2  0  0  0  0
 30 31  1  0  0  0  0
 11  8  1  0  0  0  0
 26 23  1  0  0  0  0
  8  5  2  0  0  0  0
 26 27  1  0  0  0  0
  5  4  1  0  0  0  0
 17 16  1  0  0  0  0
  4  3  2  0  0  0  0
  3 12  1  0  0  0  0
 23 24  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  6  1  0  0  0  0
 21 20  1  0  0  0  0
  8  9  1  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 31 32  1  0  0  0  0
  6  7  1  0  0  0  0
 22 21  1  0  0  0  0
  9 10  1  0  0  0  0
 15 14  1  0  0  0  0
 18 51  1  1  0  0  0
 17 49  1  0  0  0  0
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 15 46  1  6  0  0  0
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 29 61  1  0  0  0  0
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 32 62  1  0  0  0  0
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 19 52  1  0  0  0  0
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  7 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(\[H])=C(/[H])C1=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)11-9-17-7-8-18(17)10-12-20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3/b11-9-,12-10+/t17-,18-/m0/s1

> <INCHI_KEY>
QVUVDTBUZRSEJI-RVJRRAAUSA-N

> <FORMULA>
C26H32O6

> <MOLECULAR_WEIGHT>
440.536

> <EXACT_MASS>
440.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.10982601704049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4-trimethoxy-5-[(Z)-2-[(1S,2S)-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl]ethenyl]benzene

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.893724550666667

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.094410177596543

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
127.10759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trimethoxy-5-[(Z)-2-[(1S,2S)-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl]ethenyl]benzene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
    3.0203    1.2480    3.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    1.1829    3.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4935   -0.6192    1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -1.5053    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2852   -0.5223    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5783    1.3636   -2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    0.4475   -2.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.2193   -3.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -1.1261   -4.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -1.6154   -3.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1300   -0.5277   -6.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4763    1.5759   -3.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2732    1.5163    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5692   -0.6958    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9270   -4.3366    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -4.0279   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -2.3399    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -2.7675   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -1.0669   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4471    0.8099    4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    3.1009    4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    3.0783    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    5.0867    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    5.4330    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    5.3036    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    4.9026   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8108    1.9830   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    2.4899   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9880   -0.8257   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -2.0760   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -1.5633   -6.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.5551   -7.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.2338   -6.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391    1.0503   -5.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9411    1.8075   -4.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    3.4385   -4.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    3.1632   -5.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 15 18  1  0
 24 25  1  0
 21 30  2  0
 20 19  2  0
 18 19  1  0
 18 17  1  0
 30 29  1  0
 14 13  2  0
 29 26  2  0
 13 12  1  0
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 30 31  1  0
 11  8  1  0
 26 23  1  0
  8  5  2  0
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 17 16  1  0
  4  3  2  0
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 23 24  1  0
  3  2  1  0
 23 22  2  0
  5  6  1  0
 21 20  1  0
  8  9  1  0
 16 15  1  0
  2  1  1  0
 31 32  1  0
  6  7  1  0
 22 21  1  0
  9 10  1  0
 15 14  1  0
 18 51  1  1
 17 49  1  0
 17 50  1  0
 16 47  1  0
 16 48  1  0
 15 46  1  6
 22 54  1  0
 29 61  1  0
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 32 62  1  0
 32 63  1  0
 32 64  1  0
 28 58  1  0
 28 59  1  0
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 25 57  1  0
 19 52  1  0
 14 45  1  0
 13 44  1  0
 11 43  1  0
  4 36  1  0
  1 33  1  0
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  1 35  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.020   1.248   3.036  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.613   1.183   3.221  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.912   0.305   2.435  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.494  -0.619   1.566  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.696  -1.505   0.831  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.393  -2.364   0.014  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.036  -3.733   0.203  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.704  -1.443   0.903  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.411  -2.293   0.097  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.816  -2.089  -0.003  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.285  -0.522   1.777  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.489   0.344   2.546  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.175   1.258   3.468  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.480   2.543   3.238  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.130   3.261   1.982  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.430   4.788   2.038  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.895   4.693   0.577  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.181   3.186   0.827  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.835   2.325  -0.340  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.773   2.083  -1.271  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.578   1.364  -2.553  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.522   0.448  -2.725  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.319  -0.219  -3.942  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.316  -1.126  -4.162  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.389  -1.615  -3.029  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.188   0.046  -5.009  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.130  -0.528  -6.256  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.825  -0.602  -6.822  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.274   0.910  -4.835  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.476   1.576  -3.622  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.510   2.454  -3.397  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.404   2.715  -4.471  0.00  0.00           C+0
HETATM   33  H   UNK     0       3.273   1.516   2.005  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.499   0.309   3.331  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.407   2.037   3.689  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.569  -0.696   1.451  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.706  -3.949   1.226  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.927  -4.337   0.007  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.272  -4.028  -0.522  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.313  -2.340   0.940  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.197  -2.768  -0.772  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.053  -1.067  -0.315  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.364  -0.450   1.882  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.447   0.810   4.422  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.990   3.101   4.019  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.095   3.078   1.663  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.233   5.087   2.723  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.564   5.433   2.213  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.766   5.304   0.322  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.095   4.903  -0.144  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.203   3.006   1.192  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.811   1.983  -0.438  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.772   2.490  -1.122  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.858   0.259  -1.889  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.078  -2.393  -3.374  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.988  -0.826  -2.564  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.298  -2.076  -2.314  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.361  -1.563  -6.583  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.935  -0.555  -7.911  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.184   0.234  -6.520  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.939   1.050  -5.680  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.941   1.808  -4.767  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.145   3.438  -4.119  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.880   3.163  -5.322  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3    4   12    2                                                  
CONECT    4    5    3   36                                                  
CONECT    5    8    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6   37   38   39                                             
CONECT    8   11    5    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   40   41   42                                             
CONECT   11   12    8   43                                                  
CONECT   12   13   11    3                                                  
CONECT   13   14   12   44                                                  
CONECT   14   13   15   45                                                  
CONECT   15   18   16   14   46                                             
CONECT   16   17   15   47   48                                             
CONECT   17   18   16   49   50                                             
CONECT   18   15   19   17   51                                             
CONECT   19   20   18   52                                                  
CONECT   20   19   21   53                                                  
CONECT   21   30   20   22                                                  
CONECT   22   23   21   54                                                  
CONECT   23   26   24   22                                                  
CONECT   24   25   23                                                       
CONECT   25   24   55   56   57                                             
CONECT   26   29   23   27                                                  
CONECT   27   28   26                                                       
CONECT   28   27   58   59   60                                             
CONECT   29   30   26   61                                                  
CONECT   30   21   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   62   63   64                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
    3.0203    1.2480    3.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    1.1829    3.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    0.3050    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935   -0.6192    1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -1.5053    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -2.3635    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -3.7326    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -1.4427    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -2.2926    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -2.0887   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.5223    1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    0.3441    2.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    1.2577    3.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795    2.5430    3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    3.2612    1.9821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4304    4.7881    2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    4.6934    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    3.1857    0.8265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8354    2.3254   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    2.0830   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    1.3636   -2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    0.4475   -2.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.2193   -3.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -1.1261   -4.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -1.6154   -3.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    0.0456   -5.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -0.5277   -6.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.6021   -6.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    0.9100   -4.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    1.5759   -3.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    2.4537   -3.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    2.7146   -4.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    1.5163    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    0.3088    3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    2.0368    3.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -0.6958    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -3.9490    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -4.3366    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -4.0279   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -2.3399    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -2.7675   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -1.0669   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -0.4503    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    0.8099    4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    3.1009    4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    3.0783    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    5.0867    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    5.4330    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    5.3036    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    4.9026   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    3.0063    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.9830   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    2.4899   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.2591   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -2.3925   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -0.8257   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -2.0760   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -1.5633   -6.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.5551   -7.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.2338   -6.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391    1.0503   -5.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9411    1.8075   -4.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    3.4385   -4.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    3.1632   -5.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 15 18  1  0
 24 25  1  0
 21 30  2  0
 20 19  2  0
 18 19  1  0
 18 17  1  0
 30 29  1  0
 14 13  2  0
 29 26  2  0
 13 12  1  0
 12 11  2  0
 30 31  1  0
 11  8  1  0
 26 23  1  0
  8  5  2  0
 26 27  1  0
  5  4  1  0
 17 16  1  0
  4  3  2  0
  3 12  1  0
 23 24  1  0
  3  2  1  0
 23 22  2  0
  5  6  1  0
 21 20  1  0
  8  9  1  0
 16 15  1  0
  2  1  1  0
 31 32  1  0
  6  7  1  0
 22 21  1  0
  9 10  1  0
 15 14  1  0
 18 51  1  1
 17 49  1  0
 17 50  1  0
 16 47  1  0
 16 48  1  0
 15 46  1  6
 22 54  1  0
 29 61  1  0
 20 53  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 19 52  1  0
 14 45  1  0
 13 44  1  0
 11 43  1  0
  4 36  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
1b-[(e)-2,4,5-Trimethoxystyryl]-2a-[(Z)-2,4,5-trimethoxystyryl]cyclobutane	Generator
1Β-[(e)-2,4,5-trimethoxystyryl]-2α-[(Z)-2,4,5-trimethoxystyryl]cyclobutane	Generator

Chemical Formula

C₂₆H₃₂O₆

Average Mass

440.5360 Da

Monoisotopic Mass

440.21989 Da

IUPAC Name

1,2,4-trimethoxy-5-[(Z)-2-[(1S,2S)-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl]ethenyl]benzene

Traditional Name

1,2,4-trimethoxy-5-[(Z)-2-[(1S,2S)-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]cyclobutyl]ethenyl]benzene

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(\[H])=C(/[H])C1=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-19(21)11-9-17-7-8-18(17)10-12-20-14-24(30-4)26(32-6)16-22(20)28-2/h9-18H,7-8H2,1-6H3/b11-9-,12-10+/t17-,18-/m0/s1

InChI Key

QVUVDTBUZRSEJI-RVJRRAAUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alpinia flabellata	JEOL database	Kikuzaki, H., et al, Phytochemistry 56, 109 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Styrene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
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	5.03	ALOGPS
logP	4.89	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.11 m³·mol⁻¹	ChemAxon
Polarizability	49.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

101113417

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kikuzaki, H., et al. (2001). Kikuzaki, H., et al, Phytochemistry 56, 109 (2001) . Phytochem..

Showing NP-Card for trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+ (NP0031330)

MOL for NP0031330 (trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+)

3D MOL for NP0031330 (trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+)

3D SDF for NP0031330 (trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+)

3D-SDF for NP0031330 (trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+)

PDB for NP0031330 (trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+)

3D PDB for NP0031330 (trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+)

SMILES for NP0031330 (trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+)

INCHI for NP0031330 (trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+)

Structure for NP0031330 (trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+)

3D Structure for NP0031330 (trans-1-(2,4,5-trimethoxy-E-styryl)-2-(2,4,5-trimethoxy-Z-styryl)cyclobut+)