NP-MRD: Showing NP-Card for 2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate (NP0209416)

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Record Information

Version

2.0

Created at

2022-09-05 06:49:20 UTC

Updated at

2022-09-05 06:49:20 UTC

NP-MRD ID

NP0209416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate

Description

2-(2-Hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2-(2-Hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513482D          

 27 27  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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    2.0625    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
   -1.4289    3.3000    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
   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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 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
    2.1434    2.0625    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
    1.4289    3.3000    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    0.8250    0.0000 O   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
   -2.8579    0.0000    0.0000 O   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
   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 17 20  1  0  0  0  0
  5 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 57 57  0  0  0  0  0  0  0  0999 V2000
   -0.0840   -0.5840    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -0.2983    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.1757    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    1.0172    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    1.0718    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    2.2752    0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    3.4507   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -0.0506    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    0.0465    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -1.2460    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387   -2.3908    0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -3.1529   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.3004    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -2.5252    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -0.1762   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5546    1.1709   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    1.2862   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    2.2512   -1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    3.2140   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    2.3867   -2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -0.2894    0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -1.2908    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -2.0719   -0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631   -1.4761    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551   -0.5679    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698   -2.4227    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844   -3.3792   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -0.7213    3.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -0.6790    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    1.9456    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    3.2687   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    3.7493    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    4.3002   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -0.8160    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    0.9588    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    0.0802   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -4.1532    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -2.6386   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -3.2970   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -2.5960    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -0.9694   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    2.0039    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    1.1389   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    0.5683   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    3.9089   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    3.8318   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    2.6789    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    1.3792   -2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960    3.0982   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    2.6873   -3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326    0.0151    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -1.1785    2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    0.1226    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509   -2.5021    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4483   -4.0899   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -2.8681   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099   -3.9989   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
  3 13  2  0
 13 14  1  0
 13 10  1  0
 10 11  1  0
 11 12  1  0
 10  8  2  0
  8  9  1  0
  8  5  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  4 30  1  0
  1 28  1  0
  1 29  1  0
 15 41  1  6
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 14 40  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
M  END


  Mrv1533004251513482D          

 27 27  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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    2.0625    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
   -1.4289    3.3000    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
   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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 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
    2.1434    2.0625    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
    1.4289    3.3000    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    0.8250    0.0000 O   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
   -2.8579    0.0000    0.0000 O   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
   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 17 20  1  0  0  0  0
  5 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C(=C)C(CC=C(C)C)OC(=O)C(C)=CC)=C(O)C(OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-9-14(4)22(24)27-18(11-10-13(2)3)15(5)17-12-19(25-7)16(6)21(26-8)20(17)23/h9-10,12,18,23H,5,11H2,1-4,6-8H3

> <INCHI_KEY>
WSFSOZDLQDYURS-UHFFFAOYSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82720982727319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.545696468000001

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.275648755737471

> <JCHEM_PKA_STRONGEST_BASIC>
-4.556314813266874

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
109.12269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   1.540   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  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23    3   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
2-(2-Hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₂H₃₀O₅

Average Mass

374.4770 Da

Monoisotopic Mass

374.20932 Da

IUPAC Name

2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate

Traditional Name

2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C(=C)C(CC=C(C)C)OC(=O)C(C)=CC)=C(O)C(OC)=C1C

InChI Identifier

InChI=1S/C22H30O5/c1-9-14(4)22(24)27-18(11-10-13(2)3)15(5)17-12-19(25-7)16(6)21(26-8)20(17)23/h9-10,12,18,23H,5,11H2,1-4,6-8H3

InChI Key

WSFSOZDLQDYURS-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

Not Available

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

Bisabolane sesquiterpenoid
Sesquiterpenoid
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
4-alkoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
M-cresol
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Phenol
Toluene
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
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	5.2	ALOGPS
logP	5.55	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.12 m³·mol⁻¹	ChemAxon
Polarizability	40.83 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

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 2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate (NP0209416)

MOL for NP0209416 (2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate)

3D MOL for NP0209416 (2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate)

3D SDF for NP0209416 (2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate)

3D-SDF for NP0209416 (2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate)

PDB for NP0209416 (2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate)

3D PDB for NP0209416 (2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate)

SMILES for NP0209416 (2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate)

INCHI for NP0209416 (2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate)

Structure for NP0209416 (2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate)

3D Structure for NP0209416 (2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl 2-methylbut-2-enoate)