NP-MRD: Showing NP-Card for bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate (NP0281421)

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Record Information

Version

2.0

Created at

2022-09-09 07:45:18 UTC

Updated at

2022-09-09 07:45:18 UTC

NP-MRD ID

NP0281421

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate

Description

Habenariol belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate is found in Habenaria repens and Micranthemum umbrosum. bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate was first documented in 1999 (PMID: 10190047). Based on a literature review very few articles have been published on habenariol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209452D          

 26 27  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    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
    0.0000    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    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    2.1434   -0.4125    0.0000 C   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
    2.8579   -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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  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  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.1537   -1.4851    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.5831    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -0.2772   -0.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7151   -0.4584   -1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    0.8623    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    0.6002   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    0.4182   -2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    1.7147   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.0674    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    0.1236    2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -0.0739    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.1178    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    1.2913    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    2.4903    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    3.6074   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    3.4801   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    4.5995   -0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    2.2947   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    1.2083    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -1.1479    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -1.8562   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -3.0230   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -3.4716    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -4.6675    0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -2.7922    1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -1.6311    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -1.9714    2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -2.0458    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -0.4508    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -1.9200   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -2.3427    0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -1.4243   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    1.7442   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    1.1726    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -0.3309   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    0.7492   -2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -0.6607   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    1.0366   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    2.7083   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494    1.7627   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539    1.5911    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.2620    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    2.6098    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    4.5723   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    4.5625   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028    2.2020   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    0.2749    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -1.4990   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -3.6102   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366   -5.0200    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -3.1583    2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -1.0878    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 13  1  0
 26 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END


  Mrv1652309092209452D          

 26 27  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    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
    0.0000    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    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    2.1434   -0.4125    0.0000 C   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
    2.8579   -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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  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  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@](O)(CC(C)C)C(=O)OC(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c1-4-21(25,13-14(2)3)20(24)26-19(15-5-9-17(22)10-6-15)16-7-11-18(23)12-8-16/h5-12,14,19,22-23,25H,4,13H2,1-3H3/t21-/m1/s1

> <INCHI_KEY>
RXNVZHSSBDLGHI-OAQYLSRUSA-N

> <FORMULA>
C21H26O5

> <MOLECULAR_WEIGHT>
358.434

> <EXACT_MASS>
358.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.90396431486097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(4-hydroxyphenyl)methyl (2R)-2-ethyl-2-hydroxy-4-methylpentanoate

> <JCHEM_LOGP>
4.785045636666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.767283824394413

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.165773432455733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.951857967103238

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
99.37700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bis(4-hydroxyphenyl)methyl (2R)-2-ethyl-2-hydroxy-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    9                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   12   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₅

Average Mass

358.4340 Da

Monoisotopic Mass

358.17802 Da

IUPAC Name

bis(4-hydroxyphenyl)methyl (2R)-2-ethyl-2-hydroxy-4-methylpentanoate

Traditional Name

bis(4-hydroxyphenyl)methyl (2R)-2-ethyl-2-hydroxy-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

CC[C@@](O)(CC(C)C)C(=O)OC(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H26O5/c1-4-21(25,13-14(2)3)20(24)26-19(15-5-9-17(22)10-6-15)16-7-11-18(23)12-8-16/h5-12,14,19,22-23,25H,4,13H2,1-3H3/t21-/m1/s1

InChI Key

RXNVZHSSBDLGHI-OAQYLSRUSA-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
Habenaria repens	LOTUS Database	35616633
Micranthemum umbrosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzyloxycarbonyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
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	4.79	ChemAxon
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	99.38 m³·mol⁻¹	ChemAxon
Polarizability	38.9 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

C00034974

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Habenariol

METLIN ID

Not Available

PubChem Compound

100989770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Johnson MK, Alexander KE, Lindquist N, Loo G: A phenolic antioxidant from the freshwater orchid, Habenaria repens. Comp Biochem Physiol C Pharmacol Toxicol Endocrinol. 1999 Feb;122(2):211-4. doi: 10.1016/s0742-8413(98)10109-3. [PubMed:10190047 ]
LOTUS database [Link]

Showing NP-Card for bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate (NP0281421)

MOL for NP0281421 (bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate)

3D MOL for NP0281421 (bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate)

3D SDF for NP0281421 (bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate)

3D-SDF for NP0281421 (bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate)

PDB for NP0281421 (bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate)

3D PDB for NP0281421 (bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate)

SMILES for NP0281421 (bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate)

INCHI for NP0281421 (bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate)

Structure for NP0281421 (bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate)

3D Structure for NP0281421 (bis(4-hydroxyphenyl)methyl (2r)-2-ethyl-2-hydroxy-4-methylpentanoate)