NP-MRD: Showing NP-Card for Curtisian O (NP0004736)

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Record Information

Version

2.0

Created at

2020-12-09 02:09:20 UTC

Updated at

2021-07-15 16:50:00 UTC

NP-MRD ID

NP0004736

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Curtisian O

Provided By

NPAtlas

Description

Curtisian O is found in Paxillus and Pseudomerulius curtisii. Based on a literature review very few articles have been published on 6-(acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl butanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118093D          

 54 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118093D          

 54 56  0  0  0  0            999 V2000
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    1.8729   -3.2171   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -4.9151   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -5.5554    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   -2.2015    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.5460    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.8241   -3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -0.7587   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -0.7126   -4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    2.9936   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.1125   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    2.9595   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    5.5573    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    5.4752    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    3.6679    0.9519 H   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25  7  1  0  0  0  0
 32 26  1  0  0  0  0
 17 11  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  9 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 24 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[H])C(OC(=O)C([H])([H])[H])=C(C(O[H])=C1OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O8/c1-3-4-18(28)32-24-20(15-7-11-17(27)12-8-15)21(29)23(31-13(2)25)19(22(24)30)14-5-9-16(26)10-6-14/h5-12,26-27,29-30H,3-4H2,1-2H3

> <INCHI_KEY>
BSJOLHMOYJHLCD-UHFFFAOYSA-N

> <FORMULA>
C24H22O8

> <MOLECULAR_WEIGHT>
438.432

> <EXACT_MASS>
438.131467668

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19510684725644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-3,4',6-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-2-yl butanoate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.713061713999999

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.680748819827622

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.129745680727275

> <JCHEM_PKA_STRONGEST_BASIC>
-4.436711734762338

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
115.74669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-3,4',6-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-2-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -5.4480   -0.7118    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637   -1.0737    1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -0.2671    2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186   -0.3835    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -1.0551    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    0.2369    1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    0.2042    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7229    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.7017    1.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -0.7155    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -1.7348    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -2.9642   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -3.9362   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -3.6971    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -4.6385    0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -2.4597    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -1.5201    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.3068   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    0.3346   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -0.3350   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -0.2446   -3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -0.9471   -3.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.2641   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    2.2862   -1.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    1.2134   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    2.2406   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    2.0689   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    3.1032   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    4.3157   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    5.3723   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590    4.5190    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    3.4745    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502    0.1827   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541   -0.5231    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -1.6077   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -0.8856    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227   -2.1501    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -0.5645    3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461    0.8076    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.7745    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -3.2171   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -4.9151   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -5.5554    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   -2.2015    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.5460    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.8241   -3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -0.7587   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -0.7126   -4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    2.9936   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.1125   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    2.9595   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    5.5573    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    5.4752    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    3.6679    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25  7  1  0
 32 26  1  0
 17 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  9 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.448  -0.712   0.387  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.964  -1.074   1.751  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.810  -0.267   2.252  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.619  -0.384   1.383  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.548  -1.055   0.350  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.426   0.237   1.603  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.292   0.204   0.887  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.721  -0.723   0.991  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.547  -1.702   1.915  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.871  -0.716   0.232  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.919  -1.735   0.387  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.758  -2.964  -0.208  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.744  -3.936  -0.072  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.893  -3.697   0.650  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.902  -4.638   0.810  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.060  -2.460   1.252  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.075  -1.520   1.104  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.000   0.307  -0.697  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.144   0.335  -1.469  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.189  -0.335  -2.700  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.463  -0.245  -3.455  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.175  -0.947  -3.067  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.016   1.264  -0.845  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.163   2.286  -1.784  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.134   1.213  -0.051  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.154   2.241  -0.224  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.316   2.069  -0.945  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.250   3.103  -1.069  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.007   4.316  -0.459  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.903   5.372  -0.553  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.859   4.519   0.267  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.966   3.474   0.364  0.00  0.00           C+0
HETATM   33  H   UNK     0      -4.950   0.183  -0.034  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.554  -0.523   0.358  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.309  -1.608  -0.284  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.816  -0.886   2.469  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.723  -2.150   1.880  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.615  -0.565   3.301  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.146   0.808   2.308  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.266  -1.775   2.506  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.873  -3.217  -0.793  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.651  -4.915  -0.527  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.901  -5.555   0.431  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.940  -2.201   1.837  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.189  -0.546   1.568  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.808   0.824  -3.513  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.252  -0.759  -2.832  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.367  -0.713  -4.440  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.480   2.994  -1.938  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.481   1.113  -1.411  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.154   2.959  -1.635  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.655   5.557   0.073  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.684   5.475   0.737  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.056   3.668   0.952  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36   37                                             
CONECT    3    2    4   38   39                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   40                                                       
CONECT   10    8   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   43                                                       
CONECT   16   14   17   44                                                  
CONECT   17   16   11   45                                                  
CONECT   18   10   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   46   47   48                                             
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23   49                                                       
CONECT   25   23   26    7                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   50                                                  
CONECT   28   27   29   51                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   52                                                       
CONECT   31   29   32   53                                                  
CONECT   32   31   26   54                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    9                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   24                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
   -5.4480   -0.7118    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1628    2.2862   -1.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1540    2.2406   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    2.0689   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    3.1032   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    4.3157   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    5.3723   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590    4.5190    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    3.4745    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502    0.1827   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541   -0.5231    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -1.6077   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -0.8856    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227   -2.1501    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -0.5645    3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461    0.8076    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.7745    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9012   -5.5554    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404   -2.2015    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.5460    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.8241   -3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -0.7587   -2.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -0.7126   -4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    2.9936   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    1.1125   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    2.9595   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    5.5573    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    5.4752    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    3.6679    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  6  7  1  0
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 17 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
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  3 38  1  0
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  9 40  1  0
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 24 49  1  0
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 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-(Acetyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl butanoic acid	Generator

Chemical Formula

C₂₄H₂₂O₈

Average Mass

438.4320 Da

Monoisotopic Mass

438.13147 Da

IUPAC Name

5-(acetyloxy)-3,4',6-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-2-yl butanoate

Traditional Name

5-(acetyloxy)-3,4',6-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-2-yl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC1=C(C(O)=C(OC(C)=O)C(=C1O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C24H22O8/c1-3-4-18(28)32-24-20(15-7-11-17(27)12-8-15)21(29)23(31-13(2)25)19(22(24)30)14-5-9-16(26)10-6-14/h5-12,26-27,29-30H,3-4H2,1-2H3

InChI Key

BSJOLHMOYJHLCD-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Paxillus	NPAtlas	12951449
Pseudomerulius curtisii	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Paxillus curtisii	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound 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
Biphenyl
Phenol ester
Phenoxy compound
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	4.27	ALOGPS
logP	5.71	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.75 m³·mol⁻¹	ChemAxon
Polarizability	45.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018781

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031713

Chemspider ID

8541289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10365840

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Curtisian O (NP0004736)

MOL for NP0004736 (Curtisian O)

3D MOL for NP0004736 (Curtisian O)

3D SDF for NP0004736 (Curtisian O)

3D-SDF for NP0004736 (Curtisian O)

PDB for NP0004736 (Curtisian O)

3D PDB for NP0004736 (Curtisian O)

SMILES for NP0004736 (Curtisian O)

INCHI for NP0004736 (Curtisian O)

Structure for NP0004736 (Curtisian O)

3D Structure for NP0004736 (Curtisian O)