NP-MRD: Showing NP-Card for (2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0146730)

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Record Information

Version

2.0

Created at

2022-09-02 02:10:56 UTC

Updated at

2022-09-02 02:10:57 UTC

NP-MRD ID

NP0146730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol

Description

CHEMBL223855 belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. (2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol is found in Macaranga alnifolia. Based on a literature review very few articles have been published on CHEMBL223855.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204102D          

 31 33  0  0  1  0            999 V2000
   -3.5724    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
   -2.1434    6.1875    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
   -2.1434    4.5375    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
   -1.4289    3.3000    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    2.4750    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  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    2.8579    0.0000    0.0000 C   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
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    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  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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   -6.4490    0.3480    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8027    0.7227    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9245   -0.8458    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -1.3312   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -1.9374   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -1.1464   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.9263   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4782   -0.0035    1.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568   -1.0744    1.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120   -0.8385    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7845   -2.8124    0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   -0.4634    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    0.6517    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    1.9250    0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333    0.4203    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    1.6255    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    1.3001    2.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3182    1.4348    3.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.0873   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    0.2650   -1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.1474   -3.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.5517   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1641   -2.9215    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5023   -3.7548    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022204102D          

 31 33  0  0  1  0            999 V2000
   -3.5724    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
   -2.1434    6.1875    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
   -2.1434    4.5375    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
   -1.4289    3.3000    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    2.4750    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
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    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0146730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=CC(=CC(O)=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O6/c1-14(2)5-4-6-15(3)7-8-16-9-17(10-21(28)24(16)30)25-22(29)13-19-20(27)11-18(26)12-23(19)31-25/h5,7,9-12,22,25-30H,4,6,8,13H2,1-3H3/b15-7+/t22-,25+/m0/s1

> <INCHI_KEY>
SSQQBMVHIQQAQB-HRNJHOTLSA-N

> <FORMULA>
C25H30O6

> <MOLECULAR_WEIGHT>
426.509

> <EXACT_MASS>
426.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.04128872934019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
5.1833882896666665

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.583193867514492

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.919897755869895

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2908567935900432

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
122.04509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   6.930   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   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   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
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+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   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   14   26                                                  
CONECT   26   25                                                            
CONECT   27   13   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   11   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₆

Average Mass

426.5090 Da

Monoisotopic Mass

426.20424 Da

IUPAC Name

(2R,3S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(2R,3S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=CC(=CC(O)=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@@H]1O

InChI Identifier

InChI=1S/C25H30O6/c1-14(2)5-4-6-15(3)7-8-16-9-17(10-21(28)24(16)30)25-22(29)13-19-20(27)11-18(26)12-23(19)31-25/h5,7,9-12,22,25-30H,4,6,8,13H2,1-3H3/b15-7+/t22-,25+/m0/s1

InChI Key

SSQQBMVHIQQAQB-HRNJHOTLSA-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
Macaranga alnifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-prenylated flavan
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
1-benzopyran
Chromane
Monoterpenoid
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.94	ALOGPS
logP	5.18	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.05 m³·mol⁻¹	ChemAxon
Polarizability	47.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

23280715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44420736

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0146730)

MOL for NP0146730 ((2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D MOL for NP0146730 ((2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D SDF for NP0146730 ((2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D-SDF for NP0146730 ((2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

PDB for NP0146730 ((2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D PDB for NP0146730 ((2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

SMILES for NP0146730 ((2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

INCHI for NP0146730 ((2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

Structure for NP0146730 ((2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D Structure for NP0146730 ((2r,3s)-2-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)