NP-MRD: Showing NP-Card for 5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate (NP0150107)

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Record Information

Version

2.0

Created at

2022-09-02 06:07:53 UTC

Updated at

2022-09-02 06:07:53 UTC

NP-MRD ID

NP0150107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate

Description

5-(But-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate is found in Aspergillus unguis. 5-(But-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511502D          

 29 30  0  0  0  0            999 V2000
    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
    1.4289   -1.6500    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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    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
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 Cl  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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -0.7145   -3.7125    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
  2  1  1  4  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 25 28  1  0  0  0  0
 11 29  2  0  0  0  0
  5 29  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    6.6671    0.9171    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    0.9274    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    0.3739    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -0.2370    2.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.3590    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    0.8816   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    0.8502   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    1.3898   -3.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    0.2637   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    0.2319   -3.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -0.2787   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.8531   -0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -0.1917   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    1.0125   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.8684   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -2.2293   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -2.9796   -0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -2.9052   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -4.3740   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -2.2581    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   -2.9426    0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -0.9169    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8048   -0.1124    1.2412 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -0.1940    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081    1.2577    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    2.1377   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    1.7973    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979    3.2879    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449   -0.2277    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    1.3930    3.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806    1.5003    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9304   -0.1240    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    1.3887    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -0.2847    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462   -1.2554    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    0.4352    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    1.3487   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    1.3826   -4.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    1.2545   -3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.1194   -4.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.4373   -3.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -2.7327   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   -4.6284   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -4.9337    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -4.6385   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159   -2.4907    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    2.7001   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    1.5820   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    2.9454   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    1.2563    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171    3.5820    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041    3.7748    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    3.6248    2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -0.6428    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 11 29  2  0
 29  5  1  0
 24 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
M  END


  Mrv1533004241511502D          

 29 30  0  0  0  0            999 V2000
    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
    1.4289   -1.6500    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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    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
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 Cl  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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -0.7145   -3.7125    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
  2  1  1  4  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 25 28  1  0  0  0  0
 11 29  2  0  0  0  0
  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C1=CC(O)=C(C)C(OC(=O)C2=C(O)C(C)=C(O)C(Cl)=C2C(C)=CC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClO5/c1-7-11(3)15-9-16(25)13(5)17(10-15)29-23(28)19-18(12(4)8-2)20(24)22(27)14(6)21(19)26/h7-10,25-27H,1-6H3

> <INCHI_KEY>
AEQBAXLIEJZXPN-UHFFFAOYSA-N

> <FORMULA>
C23H25ClO5

> <MOLECULAR_WEIGHT>
416.9

> <EXACT_MASS>
416.1390516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69975143692605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
7.850336054000001

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.277925895305641

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.446698735312593

> <JCHEM_PKA_STRONGEST_BASIC>
-4.290351229231111

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
117.97439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      -5.335  -9.240   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -5.390   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   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   24                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   11    5                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
5-(But-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoic acid	Generator

Chemical Formula

C₂₃H₂₅ClO₅

Average Mass

416.9000 Da

Monoisotopic Mass

416.13905 Da

IUPAC Name

5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate

Traditional Name

5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C1=CC(O)=C(C)C(OC(=O)C2=C(O)C(C)=C(O)C(Cl)=C2C(C)=CC)=C1

InChI Identifier

InChI=1S/C23H25ClO5/c1-7-11(3)15-9-16(25)13(5)17(10-15)29-23(28)19-18(12(4)8-2)20(24)22(27)14(6)21(19)26/h7-10,25-27H,1-6H3

InChI Key

AEQBAXLIEJZXPN-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
Aspergillus unguis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Tricarboxylic acid or derivatives
4-alkoxyphenol
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.99	ALOGPS
logP	7.85	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.45	ChemAxon
pKa (Strongest Basic)	-4.3	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	5	ChemAxon
Refractivity	117.97 m³·mol⁻¹	ChemAxon
Polarizability	44.7 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate (NP0150107)

MOL for NP0150107 (5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate)

3D MOL for NP0150107 (5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate)

3D SDF for NP0150107 (5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate)

3D-SDF for NP0150107 (5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate)

PDB for NP0150107 (5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate)

3D PDB for NP0150107 (5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate)

SMILES for NP0150107 (5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate)

INCHI for NP0150107 (5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate)

Structure for NP0150107 (5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate)

3D Structure for NP0150107 (5-(but-2-en-2-yl)-3-hydroxy-2-methylphenyl 2-(but-2-en-2-yl)-3-chloro-4,6-dihydroxy-5-methylbenzoate)