NP-MRD: Showing NP-Card for 7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid (NP0213994)

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Record Information

Version

2.0

Created at

2022-09-05 13:09:35 UTC

Updated at

2022-09-05 13:09:35 UTC

NP-MRD ID

NP0213994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

Description

7-[2-Hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on 7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215092D          

 28 29  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.8579    3.3000    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
    2.1434    3.7125    0.0000 O   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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -1.6500    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -1.4289   -4.9500    0.0000 O   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
   -2.1434   -2.8875    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  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
  3  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    5.3634   -2.0227   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -1.1632   -1.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -0.3108   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.5803   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.7356   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -2.8189   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -1.9321   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -1.0315    0.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7916   -1.7056    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -0.6393    2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.6421    1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    0.2728    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.8619    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    0.9244    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    1.4793    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8687    1.5458    1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378    1.9990   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    2.5728   -0.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    1.9453   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    1.3841   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    1.3545   -2.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -0.5749   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -0.9895   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    0.9320   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    1.2649   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    2.4985   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    3.3058    0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923    2.7998   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639   -2.6263   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -1.4870   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -2.7537   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    0.1953    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -2.4146   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -3.5327   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479   -3.3754   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -2.8854   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -0.0986    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -2.4259    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -2.2978    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -1.0047    3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -0.3998    3.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    1.2184    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    1.3026    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    0.5367    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863    1.1603    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0109    2.6199   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    2.3363   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.7270   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -1.9863   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    1.6141    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    0.5876   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    3.7115   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 22  2  0
 22 23  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 22  8  1  0
 20 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 23 49  1  0
 14 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
M  END


  Mrv1652309052215092D          

 28 29  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.8579    3.3000    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
    2.1434    3.7125    0.0000 O   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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -1.6500    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -1.4289   -4.9500    0.0000 O   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
   -2.1434   -2.8875    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  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
  3  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  2  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C=CC(O)=O)=CC(C)=CC1CCCC(=C1O)C1=CC(O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-12(9-14(28-2)6-7-20(25)26)8-13-4-3-5-15(21(13)27)16-10-18(23)19(24)11-17(16)22/h6-11,13,22-24,27H,3-5H2,1-2H3,(H,25,26)

> <INCHI_KEY>
WKLFGCOQAHCWHB-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.336562262723774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

> <JCHEM_LOGP>
2.7554035766666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.372432344680004

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.488603842160114

> <JCHEM_PKA_STRONGEST_BASIC>
-4.787997376766587

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
109.08359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   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  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25                                                            
CONECT   27   17   13   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
7-[2-Hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoate	Generator

Chemical Formula

C₂₁H₂₄O₇

Average Mass

388.4160 Da

Monoisotopic Mass

388.15220 Da

IUPAC Name

7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

Traditional Name

7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

COC(C=CC(O)=O)=CC(C)=CC1CCCC(=C1O)C1=CC(O)=C(O)C=C1O

InChI Identifier

InChI=1S/C21H24O7/c1-12(9-14(28-2)6-7-20(25)26)8-13-4-3-5-15(21(13)27)16-10-18(23)19(24)11-17(16)22/h6-11,13,22-24,27H,3-5H2,1-2H3,(H,25,26)

InChI Key

WKLFGCOQAHCWHB-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 aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Hydroxyquinol derivative
Medium-chain fatty acid
1-hydroxy-2-unsubstituted benzenoid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Phenol
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Enol
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.76	ChemAxon
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.08 m³·mol⁻¹	ChemAxon
Polarizability	40.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

85140888

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid (NP0213994)

MOL for NP0213994 (7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

3D MOL for NP0213994 (7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

3D SDF for NP0213994 (7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

3D-SDF for NP0213994 (7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

PDB for NP0213994 (7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

3D PDB for NP0213994 (7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

SMILES for NP0213994 (7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

INCHI for NP0213994 (7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

Structure for NP0213994 (7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)

3D Structure for NP0213994 (7-[2-hydroxy-3-(2,4,5-trihydroxyphenyl)cyclohex-2-en-1-yl]-4-methoxy-6-methylhepta-2,4,6-trienoic acid)