NP-MRD: Showing NP-Card for methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate (NP0180665)

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Record Information

Version

2.0

Created at

2022-09-03 19:03:32 UTC

Updated at

2022-09-03 19:03:33 UTC

NP-MRD ID

NP0180665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate

Description

Aspergillusether c belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Thus, aspergillusether c is considered to be an aromatic polyketide. methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate is found in Aspergillus unguis. Based on a literature review very few articles have been published on Aspergillusether c.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221032D          

 27 28  0  0  0  0            999 V2000
    0.0000    0.8250    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 C   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   -1.2375    0.0000 C   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 O   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   -3.7125    0.0000 C   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
   -2.1434   -2.8875    0.0000 O   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
   -2.1434   -1.2375    0.0000 O   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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    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
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   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  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -1.5051   -1.2456    4.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -0.3319    3.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942   -0.3820    1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -1.3756    1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    0.4983    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    1.3354    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    2.1688   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    2.9727    0.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    2.1702   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    3.0330   -2.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    1.3620   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    1.3474   -2.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    0.5502   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.2346   -0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    0.1534   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467    1.4088   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    1.7782    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    3.0210    0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    0.8895   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    1.3037   -0.1838 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -0.3873   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -1.3557   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.7425   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -2.0504   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -2.1948   -2.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -3.1831   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -4.4468   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -0.9415    5.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -1.2280    4.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -2.2897    4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768    0.3165    3.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -2.2070    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.9693    2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -1.9231    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.3721    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    3.6089   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    3.3881   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    2.4080   -3.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    3.8861   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    1.9121   -3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.0637    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    3.7355    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -0.7664   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -2.0091   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910   -1.9545   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -4.5779   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -5.1983   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.6887   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 23 21  2  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 17  2  0
 17 18  1  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  1  0
 13 11  2  0
 11 12  1  0
 11  9  1  0
  9 10  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
 15 23  1  0
  5 13  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 18 42  1  0
 16 41  1  0
 12 40  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
  8 36  1  0
  6 35  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  2 31  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652309032221032D          

 27 28  0  0  0  0            999 V2000
    0.0000    0.8250    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 C   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   -1.2375    0.0000 C   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 O   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   -3.7125    0.0000 C   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
   -2.1434   -2.8875    0.0000 O   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
   -2.1434   -1.2375    0.0000 O   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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    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
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   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  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C(Cl)=C(O)C=C1OC1=C(O)C(C)=C(O)C=C1\C(C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClO6/c1-6-9(2)12-7-13(22)10(3)18(24)19(12)27-15-8-14(23)17(21)11(4)16(15)20(25)26-5/h6-8,22-24H,1-5H3/b9-6+

> <INCHI_KEY>
QUPZSFFZSBHXJU-RMKNXTFCSA-N

> <FORMULA>
C20H21ClO6

> <MOLECULAR_WEIGHT>
392.83

> <EXACT_MASS>
392.1026661

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.791878254849024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate

> <JCHEM_LOGP>
5.619933120666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.805415579581883

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.777736505591184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7781196826838497

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
104.79579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -9.336  -5.390   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁ClO₆

Average Mass

392.8300 Da

Monoisotopic Mass

392.10267 Da

IUPAC Name

methyl 6-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate

Traditional Name

methyl 6-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C(Cl)=C(O)C=C1OC1=C(O)C(C)=C(O)C=C1\C(C)=C\C

InChI Identifier

InChI=1S/C20H21ClO6/c1-6-9(2)12-7-13(22)10(3)18(24)19(12)27-15-8-14(23)17(21)11(4)16(15)20(25)26-5/h6-8,22-24H,1-5H3/b9-6+

InChI Key

QUPZSFFZSBHXJU-RMKNXTFCSA-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
Aspergillus unguis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Diaryl ether
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Benzoate ester
Phenylpropene
Benzoic acid or derivatives
Phenoxy compound
Styrene
Resorcinol
Phenol ether
O-cresol
2-chlorophenol
M-cresol
2-halophenol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.62	ChemAxon
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.8 m³·mol⁻¹	ChemAxon
Polarizability	39.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

78435258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590215

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate (NP0180665)

MOL for NP0180665 (methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate)

3D MOL for NP0180665 (methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate)

3D SDF for NP0180665 (methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate)

3D-SDF for NP0180665 (methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate)

PDB for NP0180665 (methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate)

3D PDB for NP0180665 (methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate)

SMILES for NP0180665 (methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate)

INCHI for NP0180665 (methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate)

Structure for NP0180665 (methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate)

3D Structure for NP0180665 (methyl 6-{6-[(2e)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy}-3-chloro-4-hydroxy-2-methylbenzoate)