NP-MRD: Showing NP-Card for 4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate (NP0173328)

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Record Information

Version

2.0

Created at

2022-09-03 10:26:39 UTC

Updated at

2022-09-03 10:26:39 UTC

NP-MRD ID

NP0173328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate

Description

4'-Hydroxy-4-(4-hydroxyphenyl)-2,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-3-yl hexa-2,4-dienoate belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. 4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate is found in Tapinella panuoides. 4'-Hydroxy-4-(4-hydroxyphenyl)-2,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-3-yl hexa-2,4-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502552D          

 55 60  0  0  0  0            999 V2000
   -3.1599    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939   -1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 33  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 41  2  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 49 55  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    4.3192    7.2185   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    7.4638    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3722    1.0707    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -0.0118    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.1517    1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    0.3404    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    0.3593   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8484   -1.2572    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.3943    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.7627   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6388   -4.5938    3.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871   -0.3136   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5390   -0.9374    1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0660   -0.8179   -2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977   -0.9918   -2.8191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4536   -1.4506   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076   -0.0417   -2.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.9113   -0.1624   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9915   -1.6212   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -2.1650   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206   -4.1458   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5357   -4.9029    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -2.9193    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225   -5.0375   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -6.6949    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1437    5.2289   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8832    1.5948    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  5  6  1  0
  6  7  2  0
  6  8  1  0
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  9 10  2  0
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 12 14  1  0
 14 15  2  0
 15 16  1  0
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 10 20  1  0
 20 21  1  0
 21 22  2  0
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 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 28 38  1  0
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M  END


  Mrv1533004261502552D          

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   -6.7322   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4454   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
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 39 40  1  0  0  0  0
 31 41  2  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 42 48  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  2  0  0  0  0
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 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 49 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC=CC(=O)OC1=C(OC(=O)C=CC2OC2C)C(C2=CC=C(O)C=C2)=C(OC(=O)C=CC2OC2C)C(OC(=O)C=CC2OC2C)=C1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H38O13/c1-5-6-7-8-33(45)52-39-37(26-9-13-28(43)14-10-26)41(54-35(47)21-18-31-24(3)50-31)42(55-36(48)22-19-32-25(4)51-32)38(27-11-15-29(44)16-12-27)40(39)53-34(46)20-17-30-23(2)49-30/h5-25,30-32,43-44H,1-4H3

> <INCHI_KEY>
MAWFHXHTJMBMNB-UHFFFAOYSA-N

> <FORMULA>
C42H38O13

> <MOLECULAR_WEIGHT>
750.753

> <EXACT_MASS>
750.231241284

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
78.99214457412353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-bis(4-hydroxyphenyl)-3,4,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})phenyl hexa-2,4-dienoate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
8.123388302333332

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.770486194243203

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.166282776865275

> <JCHEM_PKA_STRONGEST_BASIC>
-3.752559359142826

> <JCHEM_POLAR_SURFACE_AREA>
183.25

> <JCHEM_REFRACTIVITY>
202.3628999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-bis(4-hydroxyphenyl)-3,4,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})phenyl hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -5.898   9.804   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.898   8.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.232   7.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.232   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.898   5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.529   3.475   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.196   2.705   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.232   2.874   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.232   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.898   0.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.565   1.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.565   2.874   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.898   3.644   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.231   3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.897   2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.897   1.334   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.127  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.206  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.898  -0.976   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.232  -1.746   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.232  -3.286   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.197  -4.225   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.069  -2.655   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.566  -5.596   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.232  -6.366   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.232  -7.906   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.462  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.566  -0.976   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.899  -1.746   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.899  -3.286   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.566  -4.056   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.233  -4.056   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.567  -3.286   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.567  -1.746   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.797  -0.413   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -13.337  -0.413   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.670   0.357   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.566   0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.899   1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.233   0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.567   1.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.567   2.874   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -13.900   3.644   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -11.233   3.644   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.899   2.874   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.565  -1.746   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.231  -0.976   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.897  -1.746   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.897  -3.286   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.564  -4.056   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.231  -4.056   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.565  -3.286   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   41                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   18                                                       
CONECT   18   17   16   19                                                  
CONECT   19   18                                                            
CONECT   20   10   21   49                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   27   30                                                  
CONECT   30   29                                                            
CONECT   31   21   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   39                                                       
CONECT   39   38   37   40                                                  
CONECT   40   39                                                            
CONECT   41   31    9   42                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   20   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   49                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
4'-Hydroxy-4-(4-hydroxyphenyl)-2,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-3-yl hexa-2,4-dienoic acid	Generator

Chemical Formula

C₄₂H₃₈O₁₃

Average Mass

750.7530 Da

Monoisotopic Mass

750.23124 Da

IUPAC Name

2,5-bis(4-hydroxyphenyl)-3,4,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})phenyl hexa-2,4-dienoate

Traditional Name

2,5-bis(4-hydroxyphenyl)-3,4,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})phenyl hexa-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CC=CC=CC(=O)OC1=C(OC(=O)C=CC2OC2C)C(C2=CC=C(O)C=C2)=C(OC(=O)C=CC2OC2C)C(OC(=O)C=CC2OC2C)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C42H38O13/c1-5-6-7-8-33(45)52-39-37(26-9-13-28(43)14-10-26)41(54-35(47)21-18-31-24(3)50-31)42(55-36(48)22-19-32-25(4)51-32)38(27-11-15-29(44)16-12-27)40(39)53-34(46)20-17-30-23(2)49-30/h5-25,30-32,43-44H,1-4H3

InChI Key

MAWFHXHTJMBMNB-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

Species Name	Source	Reference
Tapinella panuoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Tetracarboxylic acid or derivatives
Biphenyl
Phenol ester
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.53	ALOGPS
logP	8.12	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	183.25 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	202.36 m³·mol⁻¹	ChemAxon
Polarizability	78.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

85143752

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate (NP0173328)

MOL for NP0173328 (4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate)

3D MOL for NP0173328 (4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate)

3D SDF for NP0173328 (4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate)

3D-SDF for NP0173328 (4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate)

PDB for NP0173328 (4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate)

3D PDB for NP0173328 (4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate)

SMILES for NP0173328 (4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate)

INCHI for NP0173328 (4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate)

Structure for NP0173328 (4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate)

3D Structure for NP0173328 (4'-hydroxy-4-(4-hydroxyphenyl)-3,5,6-tris({[3-(3-methyloxiran-2-yl)prop-2-enoyl]oxy})-[1,1'-biphenyl]-2-yl hexa-2,4-dienoate)