NP-MRD: Showing NP-Card for (1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate (NP0164201)

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Record Information

Version

2.0

Created at

2022-09-02 23:02:28 UTC

Updated at

2022-09-02 23:02:28 UTC

NP-MRD ID

NP0164201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate

Description

CHEMBL3105535 belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. (1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate is found in Saururus chinensis. Based on a literature review very few articles have been published on CHEMBL3105535.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201022D          

 33 34  0  0  1  0            999 V2000
   -2.8579   -0.8250    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 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
    0.7145   -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
    2.1434   -1.2375    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  2  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
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   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
    3.5724   -2.0625    0.0000 O   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
    2.8579   -4.9500    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
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    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
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   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
   -0.7145   -2.0625    0.0000 C   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
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  6  7  1  0  0  0  0
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  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 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
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 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 26 29  2  0  0  0  0
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  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  4 33  1  0  0  0  0
M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
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   -0.2968    1.1856    0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0106    2.4761   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    0.6457    1.4125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5677   -0.5350    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -0.6389    3.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -1.8398    4.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.3587    4.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.2501    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.8017   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -1.1954   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -2.2237   -1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -2.9954   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756   -0.5626   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2259   -0.9541   -0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0142   -1.9482    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235    0.4778    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9813    1.1200    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5781    0.8759    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0603   -0.2966   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6361   -2.1048   -3.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1289    0.6510   -2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    2.0526   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    4.6690   -2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    3.0662   -3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    3.9698   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2638    1.4362    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -2.7624    3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -1.6636    4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -1.9558    5.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -1.2879   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -4.0574   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0
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 26 29  2  0
  9  6  1  0
 29 18  1  0
  8 40  1  0
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  5 39  1  0
  3 38  1  0
  2 37  1  0
  1 34  1  0
  1 35  1  0
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 33 65  1  0
 32 62  1  0
 32 63  1  0
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 11 43  1  6
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 13 47  1  1
 16 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 22 52  1  0
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 25 55  1  0
 25 56  1  0
 25 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
M  END


  Mrv1652309032201022D          

 33 34  0  0  1  0            999 V2000
   -2.8579   -0.8250    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 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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -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
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  4 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C)=CC(OC)=C1O[C@H](C)[C@H](OC(C)=O)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9-15,23H,1-8H3/b10-9+/t15-,23+/m1/s1

> <INCHI_KEY>
KDVYEAVKWMGOPV-YDORHEMQSA-N

> <FORMULA>
C25H32O8

> <MOLECULAR_WEIGHT>
460.523

> <EXACT_MASS>
460.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.25037031984787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-2-{2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.102393894999999

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.15185297376699

> <JCHEM_POLAR_SURFACE_AREA>
81.68000000000002

> <JCHEM_REFRACTIVITY>
124.34239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-2-{2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate

> <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  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   18                                                       
CONECT   30    9   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30    4                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₈

Average Mass

460.5230 Da

Monoisotopic Mass

460.20972 Da

IUPAC Name

(1R,2R)-2-{2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate

Traditional Name

(1R,2R)-2-{2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C)=CC(OC)=C1O[C@H](C)[C@H](OC(C)=O)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9-15,23H,1-8H3/b10-9+/t15-,23+/m1/s1

InChI Key

KDVYEAVKWMGOPV-YDORHEMQSA-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
Saururus chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Dimethoxybenzene
M-dimethoxybenzene
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.72	ALOGPS
logP	4.1	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.68 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	124.34 m³·mol⁻¹	ChemAxon
Polarizability	49.25 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

31126530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76317426

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate (NP0164201)

MOL for NP0164201 ((1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

3D MOL for NP0164201 ((1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

3D SDF for NP0164201 ((1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

3D-SDF for NP0164201 ((1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

PDB for NP0164201 ((1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

3D PDB for NP0164201 ((1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

SMILES for NP0164201 ((1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

INCHI for NP0164201 ((1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

Structure for NP0164201 ((1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)

3D Structure for NP0164201 ((1r,2r)-2-{2,6-dimethoxy-4-[(1e)-prop-1-en-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)propyl acetate)