NP-MRD: Showing NP-Card for 4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol (NP0280693)

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Record Information

Version

2.0

Created at

2022-09-09 06:37:35 UTC

Updated at

2022-09-09 06:37:35 UTC

NP-MRD ID

NP0280693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol

Description

4-Chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol is found in Thelonectria discophora. Based on a literature review very few articles have been published on 4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208372D          

 27 27  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
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   -1.9750   -0.2309   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.3887   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -1.9628    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -1.1670    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -0.2063    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -0.0111    2.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829    0.5075    1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366    0.3381    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0693    1.1306    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037   -0.5985    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2629   -0.8330   -0.7226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530   -1.3516   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257   -2.2620   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0528    1.1529   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    1.5245   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.3956   -1.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6198    1.0426   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.6219   -2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0565    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -1.1375    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -1.1687    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800   -0.2337    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    1.2211    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   -0.5628    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -0.4664    2.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    0.6370   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6073    1.6680   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9197   -2.2674    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -2.9522    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7157    1.2627    2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111    0.9017    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4229    0.8465    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8223    2.2159    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -2.8273   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    0.3364   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0813    0.9352    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    2.0477   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    2.4186   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    1.8324   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143    0.4484   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    1.4187   -3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    1.9897   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -0.2941   -3.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -0.4892    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    0.7962    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -1.3420    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -2.1329   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -2.2157    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -1.3428   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    1.6499    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649    1.8024    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    1.3980   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673   -1.0362    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284    0.3471    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -1.2106   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    0.0880    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 18 20  1  6
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  2  3  2  0
  3  4  1  0
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  5  6  2  0
  6  7  1  0
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  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13  5  1  0
  1 28  1  0
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  1 30  1  0
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  3 31  1  0
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  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 14 39  1  0
M  END


  Mrv1652309092208372D          

 27 27  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC(C)(O)CCCC(C)(C)O)=CCC1=C(O)C=C(C)C(Cl)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H35ClO4/c1-15(8-6-12-22(5,27)13-7-11-21(3,4)26)9-10-17-18(24)14-16(2)19(23)20(17)25/h9,14,24-27H,6-8,10-13H2,1-5H3

> <INCHI_KEY>
VAHLNGDYPAHVLF-UHFFFAOYSA-N

> <FORMULA>
C22H35ClO4

> <MOLECULAR_WEIGHT>
398.97

> <EXACT_MASS>
398.2223873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59065925320279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol

> <JCHEM_LOGP>
5.478460110333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.749814448865257

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.883936441851746

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7316787406953248

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
113.609

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol

> <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       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.127  10.780   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.207  10.780   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.565  16.734   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.105  14.066   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₅ClO₄

Average Mass

398.9700 Da

Monoisotopic Mass

398.22239 Da

IUPAC Name

4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol

Traditional Name

4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CC(CCCC(C)(O)CCCC(C)(C)O)=CCC1=C(O)C=C(C)C(Cl)=C1O

InChI Identifier

InChI=1S/C22H35ClO4/c1-15(8-6-12-22(5,27)13-7-11-21(3,4)26)9-10-17-18(24)14-16(2)19(23)20(17)25/h9,14,24-27H,6-8,10-13H2,1-5H3

InChI Key

VAHLNGDYPAHVLF-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
Thelonectria discophora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Resorcinol
4-chlorophenol
2-chlorophenol
M-cresol
2-halophenol
4-halophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Halobenzene
Chlorobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alcohol
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	5.48	ChemAxon
pKa (Strongest Acidic)	7.88	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.61 m³·mol⁻¹	ChemAxon
Polarizability	45.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162815063

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol (NP0280693)

MOL for NP0280693 (4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol)

3D MOL for NP0280693 (4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol)

3D SDF for NP0280693 (4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol)

3D-SDF for NP0280693 (4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol)

PDB for NP0280693 (4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol)

3D PDB for NP0280693 (4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol)

SMILES for NP0280693 (4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol)

INCHI for NP0280693 (4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol)

Structure for NP0280693 (4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol)

3D Structure for NP0280693 (4-chloro-2-(7,11-dihydroxy-3,7,11-trimethyldodec-2-en-1-yl)-5-methylbenzene-1,3-diol)