NP-MRD: Showing NP-Card for (1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate (NP0259948)

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Record Information

Version

2.0

Created at

2022-09-08 01:58:44 UTC

Updated at

2022-09-08 01:58:45 UTC

NP-MRD ID

NP0259948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

Description

Eryvarinol A belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. (1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate is found in Erythrina variegata. Based on a literature review very few articles have been published on Eryvarinol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203582D          

 34 36  0  0  1  0            999 V2000
   -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 O   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
    0.7145   -6.1875    0.0000 O   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  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
    1.4289   -2.4750    0.0000 C   0  0  1  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
    0.0000   -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
   -1.4289   -0.0000    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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 O   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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   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
    3.5724   -3.7125    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  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 12 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 24 34  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -2.2487   -5.4647    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -4.1034    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -3.3228    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -3.8922    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418   -3.1515    1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -3.7778    2.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039   -1.8278    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -1.2531    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -1.9333    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -1.5016    0.7611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6789   -1.6280    2.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -0.1556    0.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0104    0.9209    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    2.1203   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    3.0839   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    4.2285   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    4.3938   -1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    5.5527   -2.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    3.4292   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    2.2855   -1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    0.1567    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.0526   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -0.3741   -1.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    0.3827   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    0.9705    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    1.2570    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914    1.8457    1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    2.2675    2.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253    0.9274   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    1.1876   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3290   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    0.0139   -2.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727   -0.6011   -3.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    0.0713   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -5.9697   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -5.5607   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3740   -4.9589    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0795   -3.3000    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138   -1.1803    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8746   -0.7641    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.3229   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    0.5937    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.3006    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    2.9759    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485    5.0110   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    6.3731   -2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    3.5640   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    1.5275   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.2396    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    1.4659    3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    2.7123    3.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    3.1339    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.9437   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -0.0378   -4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.6448   -3.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -0.6845   -4.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.3997   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
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  6 39  1  0
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  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END


  Mrv1652309082203582D          

 34 36  0  0  1  0            999 V2000
   -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 O   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
    0.7145   -6.1875    0.0000 O   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  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
    1.4289   -2.4750    0.0000 C   0  0  1  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.0000    0.0000 O   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
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    2.1434   -2.8875    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 O   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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)O[C@H](CC1=CC=C(O)C=C1)[C@@H](O)C1=CC=C(O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O9/c1-31-19-13-17(27)8-9-18(19)23(28)22(10-14-4-6-16(26)7-5-14)34-25(30)15-11-20(32-2)24(29)21(12-15)33-3/h4-9,11-13,22-23,26-29H,10H2,1-3H3/t22-,23+/m1/s1

> <INCHI_KEY>
ISBPEYMYDJMZGH-PKTZIBPZSA-N

> <FORMULA>
C25H26O9

> <MOLECULAR_WEIGHT>
470.474

> <EXACT_MASS>
470.157682417

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.293521411815824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_LOGP>
3.7600525856666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.216408508158038

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.357526383712981

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5745010995652677

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
123.0285

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

> <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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -0.000   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  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21   12   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   24                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R)-1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propanyl 4-hydroxy-3,5-dimethoxybenzoate	MeSH
1-(4-Hydroxy-2-methoxyphenyl)-2-(4-hydroxy-3,5-dimethoxybenzoyloxy)-3-(4-hydroxyphenyl)propan-1-ol	MeSH

Chemical Formula

C₂₅H₂₆O₉

Average Mass

470.4740 Da

Monoisotopic Mass

470.15768 Da

IUPAC Name

(1S,2R)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

(1S,2R)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)O[C@H](CC1=CC=C(O)C=C1)[C@@H](O)C1=CC=C(O)C=C1OC

InChI Identifier

InChI=1S/C25H26O9/c1-31-19-13-17(27)8-9-18(19)23(28)22(10-14-4-6-16(26)7-5-14)34-25(30)15-11-20(32-2)24(29)21(12-15)33-3/h4-9,11-13,22-23,26-29H,10H2,1-3H3/t22-,23+/m1/s1

InChI Key

ISBPEYMYDJMZGH-PKTZIBPZSA-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
Erythrina variegata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Cinnamylphenols

Direct Parent

Cinnamylphenols

Alternative Parents

Substituents

Cinnamylphenol
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic alcohol
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	3.76	ChemAxon
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	123.03 m³·mol⁻¹	ChemAxon
Polarizability	47.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

553087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637476

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate (NP0259948)

MOL for NP0259948 ((1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D MOL for NP0259948 ((1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D SDF for NP0259948 ((1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D-SDF for NP0259948 ((1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate)

PDB for NP0259948 ((1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D PDB for NP0259948 ((1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate)

SMILES for NP0259948 ((1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate)

INCHI for NP0259948 ((1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate)

Structure for NP0259948 ((1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D Structure for NP0259948 ((1s,2r)-1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-yl 4-hydroxy-3,5-dimethoxybenzoate)