NP-MRD: Showing NP-Card for 4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol (NP0170991)

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Record Information

Version

2.0

Created at

2022-09-03 07:19:28 UTC

Updated at

2022-09-03 07:19:28 UTC

NP-MRD ID

NP0170991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol

Description

(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain (-)-(3S)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol is found in Curcuma comosa and Curcuma kwangsiensis. 4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol was first documented in 2011 (PMID: 21766178). Based on a literature review a small amount of articles have been published on (-)-(3S)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol (PMID: 26455646) (PMID: 28382728).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -7.7294   -2.7087   -0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078   -1.8859   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941   -1.6165   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -0.8001   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -0.2326   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    0.6431   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -0.1288   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.8225   -0.3276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8195    1.7684    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.1313   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    1.1241   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    0.4548   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    0.7831    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.1884    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1956    0.6183    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    0.1214    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037   -0.8602    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -1.2997   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.7894   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -0.5120    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1013   -1.3284    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188   -1.5956    2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1669   -2.8946    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4114   -2.0687   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -0.6094   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    1.4177    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.1832   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -0.6697    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774   -0.8920   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    1.3764   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763    1.3704    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -0.5385   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -0.4927    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.8721    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    1.6594   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -0.2896   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    1.5645    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    1.3957    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    0.4541    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043   -1.2916    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269   -2.0681   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -1.1530   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -0.0926    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593   -1.1927    2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 21  1  0
 21 22  1  0
 21 20  2  0
 19 14  1  0
 20  5  1  0
  9 31  1  0
  8 30  1  6
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
  7 28  1  0
  7 29  1  0
  6 26  1  0
  6 27  1  0
  4 25  1  0
  3 24  1  0
  1 23  1  0
 22 44  1  0
 20 43  1  0
M  END


  Mrv1652309032209192D          

 22 23  0  0  1  0            999 V2000
    0.0000   -6.6000    0.0000 O   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
    0.7145   -5.3625    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  8  9  1  1  0  0  0
  8 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H](CC\C=C\C1=CC=CC=C1)CCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+/t17-/m0/s1

> <INCHI_KEY>
OELWYQGRQUQQPD-AUNFYEFLSA-N

> <FORMULA>
C19H22O3

> <MOLECULAR_WEIGHT>
298.382

> <EXACT_MASS>
298.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.55103967371882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3S,6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.459381005999999

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.957478812245945

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.508881623116745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.693679851287313

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
90.14910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3S,6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -11.550   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  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    5   21                                                       
CONECT   21   20    2   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Value	Source
(3S)-1-(3,4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol	MeSH

Chemical Formula

C₁₉H₂₂O₃

Average Mass

298.3820 Da

Monoisotopic Mass

298.15689 Da

IUPAC Name

4-[(3S,6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol

Traditional Name

4-[(3S,6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol

CAS Registry Number

Not Available

SMILES

O[C@@H](CC\C=C\C1=CC=CC=C1)CCC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+/t17-/m0/s1

InChI Key

OELWYQGRQUQQPD-AUNFYEFLSA-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
Curcuma comosa	LOTUS Database	35616633
Curcuma kwangsiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Fatty alcohol
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary alcohol (CHEBI:70692 )
catechols (CHEBI:70692 )
diarylheptanoid (CHEBI:70692 )

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	4.19	ALOGPS
logP	4.46	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.15 m³·mol⁻¹	ChemAxon
Polarizability	34.55 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

23329106

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44560893

PDB ID

Not Available

ChEBI ID

70692

Good Scents ID

Not Available

References

General References

Suksen K, Charaslertrangsi T, Noonin C, Jariyawat S, Devakul Na Ayutthaya W, Suksamrarn A, Tuchinda P, Piyachaturawat P: Protective effect of diarylheptanoids from Curcuma comosa on primary rat hepatocytes against t-butyl hydroperoxide-induced toxicity. Pharm Biol. 2016;54(5):853-62. doi: 10.3109/13880209.2015.1088550. Epub 2015 Oct 10. [PubMed:26455646 ]
Jiamvoraphong N, Jantaratnotai N, Sanvarinda P, Tuchinda P, Piyachaturawat P, Thampithak A, Sanvarinda P: Concurrent suppression of NF-kappaB, p38 MAPK and reactive oxygen species formation underlies the effect of a novel compound isolated from Curcuma comosa Roxb. in LPS-activated microglia. J Pharm Pharmacol. 2017 Jul;69(7):917-924. doi: 10.1111/jphp.12723. Epub 2017 Apr 6. [PubMed:28382728 ]
Jariyawat S, Thammapratip T, Suksen K, Wanitchakool P, Nateewattana J, Chairoungdua A, Suksamrarn A, Piyachaturawat P: Induction of apoptosis in murine leukemia by diarylheptanoids from Curcuma comosa Roxb. Cell Biol Toxicol. 2011 Dec;27(6):413-23. doi: 10.1007/s10565-011-9196-4. Epub 2011 Jul 16. [PubMed:21766178 ]
LOTUS database [Link]

Showing NP-Card for 4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol (NP0170991)

MOL for NP0170991 (4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol)

3D MOL for NP0170991 (4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol)

3D SDF for NP0170991 (4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol)

3D-SDF for NP0170991 (4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol)

PDB for NP0170991 (4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol)

3D PDB for NP0170991 (4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol)

SMILES for NP0170991 (4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol)

INCHI for NP0170991 (4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol)

Structure for NP0170991 (4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol)

3D Structure for NP0170991 (4-[(3s,6e)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol)