NP-MRD: Showing NP-Card for 2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde (NP0268230)

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Record Information

Version

2.0

Created at

2022-09-08 13:17:09 UTC

Updated at

2022-09-08 13:17:09 UTC

NP-MRD ID

NP0268230

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde

Description

7,8-Seco-Holostylone A belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde is found in Holostylis reniformis. Based on a literature review very few articles have been published on 7,8-Seco-Holostylone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215172D          

 27 28  0  0  1  0            999 V2000
    2.8579    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
    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
    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 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
    2.1434   -3.7125    0.0000 C   0  0  1  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 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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
    2.8579   -4.1250    0.0000 C   0  0  2  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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  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
    2.8579   -2.4750    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
    3.5724   -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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    4.9015   -3.3839   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -2.3099   -1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -1.4746   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -1.7205    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -0.9077    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -1.2257    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -2.1517    2.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    0.1413   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    1.1136   -0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1146    0.5589   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    0.8751    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.2818    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -0.6266   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -1.2122   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -0.8510    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709   -0.9287   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -1.8507   -2.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.2120   -3.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.3454   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    2.2140    0.7877 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9474    1.9078    2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    3.4130    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    4.5699    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397    3.4432   -0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.3491   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -0.4330   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -0.1783   -2.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -2.9555    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -4.0269    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -4.0232   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -2.5689    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.7036    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049    1.6691   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    1.5925    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652    0.5401    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5757   -1.1890    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0660    0.2371    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8430   -1.3462    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -2.7116   -4.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -2.8847   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457   -1.2911   -3.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -0.6315   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.6120    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.8925    2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150    1.4180    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    1.3326    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    4.7175    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    5.5244    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.3710    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    1.1782   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -0.8085   -2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  2  0
  8 25  1  0
 25 26  2  0
 26 27  1  0
  8  9  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 26  3  1  0
 19 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 25 50  1  0
 27 51  1  0
  9 33  1  6
 20 43  1  6
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
M  END


  Mrv1652309082215172D          

 27 28  0  0  1  0            999 V2000
    2.8579    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
    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
    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 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
    2.1434   -3.7125    0.0000 C   0  0  1  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 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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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
    2.8579   -4.1250    0.0000 C   0  0  2  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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  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
    2.8579   -2.4750    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
    3.5724   -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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268230

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-12(13(2)23)21(14-6-7-18(25-3)20(8-14)27-5)16-10-17(24)19(26-4)9-15(16)11-22/h6-12,21,24H,1-5H3/t12-,21-/m1/s1

> <INCHI_KEY>
KKCASOTYIFBECW-XUSGNXJCSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.417

> <EXACT_MASS>
372.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.303897969747766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2S)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde

> <JCHEM_LOGP>
3.2849208663333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.372093720918247

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.723522840088582

> <JCHEM_PKA_STRONGEST_BASIC>
-4.416809587237352

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
102.69030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2S)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde

> <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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -0.770   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+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       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   25                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   10                                                       
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    8   26                                                       
CONECT   26   25    3   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₆

Average Mass

372.4170 Da

Monoisotopic Mass

372.15729 Da

IUPAC Name

2-[(1R,2S)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde

Traditional Name

2-[(1R,2S)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H24O6/c1-12(13(2)23)21(14-6-7-18(25-3)20(8-14)27-5)16-10-17(24)19(26-4)9-15(16)11-22/h6-12,21,24H,1-5H3/t12-,21-/m1/s1

InChI Key

KKCASOTYIFBECW-XUSGNXJCSA-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
Holostylis reniformis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Phenylpropane
Hydroxybenzaldehyde
Anisole
Benzaldehyde
Benzoyl
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl-aldehyde
Ketone
Ether
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
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	3.28	ChemAxon
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102.69 m³·mol⁻¹	ChemAxon
Polarizability	39.3 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

4586115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5479115

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde (NP0268230)

MOL for NP0268230 (2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde)

3D MOL for NP0268230 (2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde)

3D SDF for NP0268230 (2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde)

3D-SDF for NP0268230 (2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde)

PDB for NP0268230 (2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde)

3D PDB for NP0268230 (2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde)

SMILES for NP0268230 (2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde)

INCHI for NP0268230 (2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde)

Structure for NP0268230 (2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde)

3D Structure for NP0268230 (2-[(1r,2s)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl]-4-hydroxy-5-methoxybenzaldehyde)