NP-MRD: Showing NP-Card for Isoarundinin I (NP0331632)

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Record Information

Version

2.0

Created at

2023-05-17 12:05:20 UTC

Updated at

2024-09-03 04:16:20 UTC

NP-MRD ID

NP0331632

Natural Product DOI

https://doi.org/10.57994/0620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoarundinin I

Description

3-[2-(3-Hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 3-[2-(3-Hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501102D          

 26 28  0  0  0  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    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
    0.7145   -3.7125    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
   -0.0000   -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
   -1.4289   -4.9500    0.0000 C   0  0  0  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
   -2.1434   -3.7125    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
    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  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
    0.0000    0.0000    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
    0.7145    2.0625    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
    1.4289    0.0000    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 17  1  0  0  0  0
  8 18  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -3.8636   -2.9908    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665   -2.1207    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -2.3124    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -3.3451   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -3.4968   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -4.5352   -2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -2.6603   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783   -1.6210   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -0.8426   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.5467   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.2327   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    1.1307   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    1.7733   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    2.4791   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    2.5678    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    3.2639    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.9285    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -1.4606    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.4232    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    0.5706    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.8603    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    1.7534    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    2.4128    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301    3.3127    0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    2.1617   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    1.2527   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -4.0404    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -2.9185   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -2.7735    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -3.9951   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117   -4.2821   -3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -2.8358   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -0.7446    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.3621   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    0.5800   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    1.1796   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    0.5881   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444    1.7123   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    2.9892   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    4.2550    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    2.0085    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.0163    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.9650    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    0.3484    2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    1.9354    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110    3.0796   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    2.6814   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    1.1052   -0.8900 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 18  3  1  0
 26 20  1  0
 17 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END


  Mrv1533004241501102D          

 26 28  0  0  0  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    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
    0.7145   -3.7125    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
   -0.0000   -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
   -1.4289   -4.9500    0.0000 C   0  0  0  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
   -2.1434   -3.7125    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
    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  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
    0.0000    0.0000    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
    0.7145    2.0625    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
    1.4289    0.0000    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 17  1  0  0  0  0
  8 18  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC(CCC2=CC=CC(O)=C2)=C1CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3

> <INCHI_KEY>
GSRRYHALFWAEMW-UHFFFAOYSA-N

> <FORMULA>
C22H22O4

> <MOLECULAR_WEIGHT>
350.414

> <EXACT_MASS>
350.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.330533333133744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
5.533035304333334

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.000147918156213

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.4890594148729

> <JCHEM_PKA_STRONGEST_BASIC>
-4.840001682068692

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
102.5393

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11                                                       
CONECT   18    8    3   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₄

Average Mass

350.4140 Da

Monoisotopic Mass

350.15181 Da

IUPAC Name

3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

Traditional Name

3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC(CCC2=CC=CC(O)=C2)=C1CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3

InChI Key

GSRRYHALFWAEMW-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2023-05-17	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Diphenylmethane
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Ether
Organic oxygen compound
Organooxygen compound
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
logP	4.03	ALOGPS
logP	5.53	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.54 m³·mol⁻¹	ChemAxon
Polarizability	38.33 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11187204

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1021/acs.jnatprod.2c00830

Showing NP-Card for Isoarundinin I (NP0331632)

MOL for NP0331632 (Isoarundinin I)

3D MOL for NP0331632 (Isoarundinin I)

3D SDF for NP0331632 (Isoarundinin I)

3D-SDF for NP0331632 (Isoarundinin I)

PDB for NP0331632 (Isoarundinin I)

3D PDB for NP0331632 (Isoarundinin I)

SMILES for NP0331632 (Isoarundinin I)

INCHI for NP0331632 (Isoarundinin I)

Structure for NP0331632 (Isoarundinin I)

3D Structure for NP0331632 (Isoarundinin I)