NP-MRD: Showing NP-Card for 1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one (NP0258176)

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Record Information

Version

2.0

Created at

2022-09-07 23:30:27 UTC

Updated at

2022-09-07 23:30:27 UTC

NP-MRD ID

NP0258176

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one

Description

Adotogirin belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one is found in Hypericum erectum. 1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one was first documented in 2016 (PMID: 27575327). Based on a literature review very few articles have been published on Adotogirin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201302D          

 25 25  0  0  0  0            999 V2000
    2.1434    7.0125    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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 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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
    8.5894    0.6116   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182    0.6403   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    0.4894   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    0.8014    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    0.8331    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -0.2869    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -0.3425    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.3845    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    0.5042    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    0.5820   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -0.3550    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.2647    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    0.6949   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    0.7408   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    1.7485   -1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254   -0.1529    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7764   -0.1578    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037   -1.0459    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558    0.7857   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0388    0.5323   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    0.4555   -2.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895   -1.1176    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -2.0482    1.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -1.1687    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -2.2287    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188    1.6331   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -0.1295    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292    0.2526   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836    0.4931   -2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902   -0.4979   -2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    1.3267   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760    0.9108    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    1.8323    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    0.7005   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -0.2299    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -1.2351    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -0.9402    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -2.1122    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -1.9691    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    1.2675   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    1.5962    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    0.6143   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    1.4123   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    2.4153   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3620    1.8393   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2770   -0.4324   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323    0.3815    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    1.3305   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154    1.3493   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784   -0.0914   -2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061   -0.2746   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -2.7431    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -3.2207    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -2.3368    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -2.0090    3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 12 24  1  0
 24 25  1  0
 24 22  2  0
 22 23  1  0
 22 16  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 15 44  1  0
 13 43  1  0
 10 41  1  0
 10 42  1  0
  9 40  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  4 32  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 23 52  1  0
M  END


  Mrv1652309082201302D          

 25 25  0  0  0  0            999 V2000
    2.1434    7.0125    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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 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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C1=C(O)C=C(OC\C=C(/C)CCC=C(C)C)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-13(2)8-7-9-15(5)10-11-25-18-12-17(22)19(20(23)14(3)4)21(24)16(18)6/h8,10,12,14,22,24H,7,9,11H2,1-6H3/b15-10+

> <INCHI_KEY>
ULIWXXZCZLMQBU-XNTDXEJSSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.910375912311366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one

> <JCHEM_LOGP>
6.843995305000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.505555521421273

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.29252821899935

> <JCHEM_PKA_STRONGEST_BASIC>
-4.605573356958311

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.04919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   12   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₄

Average Mass

346.4670 Da

Monoisotopic Mass

346.21441 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C1=C(O)C=C(OC\C=C(/C)CCC=C(C)C)C(C)=C1O

InChI Identifier

InChI=1S/C21H30O4/c1-13(2)8-7-9-15(5)10-11-25-18-12-17(22)19(20(23)14(3)4)21(24)16(18)6/h8,10,12,14,22,24H,7,9,11H2,1-6H3/b15-10+

InChI Key

ULIWXXZCZLMQBU-XNTDXEJSSA-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
Hypericum erectum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Phenylpropane
Phenoxy compound
Benzoyl
O-cresol
P-cresol
Phenol ether
Resorcinol
Aryl alkyl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Toluene
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ether
Organic oxide
Hydrocarbon derivative
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

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

23118152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15694257

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu S, Tanaka N, Tatano Y, Kashiwada Y: Erecricins A-E, prenylated acylphloroglucinols from the roots of Hypericum erectum. Fitoterapia. 2016 Oct;114:188-193. doi: 10.1016/j.fitote.2016.08.014. Epub 2016 Aug 26. [PubMed:27575327 ]
LOTUS database [Link]

Showing NP-Card for 1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one (NP0258176)

MOL for NP0258176 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one)

3D MOL for NP0258176 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one)

3D SDF for NP0258176 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one)

3D-SDF for NP0258176 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one)

PDB for NP0258176 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one)

3D PDB for NP0258176 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one)

SMILES for NP0258176 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one)

INCHI for NP0258176 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one)

Structure for NP0258176 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one)

3D Structure for NP0258176 (1-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,6-dihydroxy-3-methylphenyl)-2-methylpropan-1-one)