NP-MRD: Showing NP-Card for Wikstdaphnoid E (NP0351132)

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Record Information

Version

2.0

Created at

2025-06-06 17:28:45 UTC

Updated at

2025-06-06 20:00:36 UTC

NP-MRD ID

NP0351132

Natural Product DOI

https://doi.org/10.57994/4121

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wikstdaphnoid E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03192319522D          

 43 49  0  0  1  0            999 V2000
    4.5841   -1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -1.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563   -0.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -0.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -1.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    0.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    3.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645    1.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657    2.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    2.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032    2.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369    0.7911    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  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 34  1  0  0  0  0
 21 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END


  Mrv2104 03192319522D          

 43 49  0  0  1  0            999 V2000
    4.5841   -1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -1.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563   -0.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765   -0.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -0.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -1.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    0.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    3.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645    1.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657    2.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    2.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032    2.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369    0.7911    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  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 34  1  0  0  0  0
 21 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351132

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C12C(C)CCCCCCCC34OC5C6([H])C(O)C(O)(CO)C(O)C7(OC1(C)OC7=O)C2([H])C6(O3)C(C)CC5(O4)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O10/c1-15(2)27-13-17(4)29-19-21(32)26(35,14-31)23(33)30-20(29)18(25(5,38-30)37-24(30)34)16(3)11-9-7-6-8-10-12-28(39-27,40-29)36-22(19)27/h16-23,31-33,35H,1,6-14H2,2-5H3

> <INCHI_KEY>
DFQXXUROXRGVNE-UHFFFAOYSA-N

> <FORMULA>
C30H44O10

> <MOLECULAR_WEIGHT>
564.672

> <EXACT_MASS>
564.293447617

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.193223550471515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,5R,6S,7S,8R,9R,10S,13R,14R,15S,23S,25S)-7,8,9-trihydroxy-8-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-12,24,26,27,28-pentaoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.1^{10,13}.0^{1,6}.0^{10,25}]octacosan-11-one

> <JCHEM_LOGP>
2.8096281726666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.284667238735329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.915836042707719

> <JCHEM_PKA_STRONGEST_BASIC>
-3.145020013377992

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
139.0569

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,5R,6S,7S,8R,9R,10S,13R,14R,15S,23S,25S)-7,8,9-trihydroxy-8-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-12,24,26,27,28-pentaoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.1^{10,13}.0^{1,6}.0^{10,25}]octacosan-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-23         0                                  
HETATM    1  C   UNK     0       8.557  -3.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.822  -1.767   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.270  -2.126   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.800  -0.569   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.238  -0.020   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.850  -0.285   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.102   0.387   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.581  -0.058   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       6.126  -0.563   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       7.232  -1.602   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       7.539  -3.112   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       5.719  -2.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.807  -1.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.541  -3.568   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.973  -3.835   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.611  -3.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.320  -2.161   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.483  -0.602   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.394   0.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.794   1.526   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.398   2.207   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.679   0.744   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.513   0.805   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.528   2.995   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.350   2.760   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.540   1.710   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.687   3.580   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.065   1.757   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.387   0.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.048  -0.601   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.959   4.447   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.485   4.241   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.844   5.983   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.244   3.644   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       5.160   2.286   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       7.994   3.675   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.456   4.159   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.383   3.049   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.915   3.208   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.543   4.614   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.086   4.419   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.924   1.641   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.456   1.477   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    4    8   42                                             
CONECT    8    7    9   10   23                                             
CONECT    9    8                                                            
CONECT   10    8    2   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26   34                                             
CONECT   22   21   23                                                       
CONECT   23   22    8   24   29                                             
CONECT   24   23   25   35   36                                             
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   31   34                                             
CONECT   28   27   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   27   21                                                       
CONECT   35   24                                                            
CONECT   36   24   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   41   42                                             
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   38    7   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₁₀

Average Mass

564.6720 Da

Monoisotopic Mass

564.29345 Da

IUPAC Name

(1R,2R,4R,5R,6S,7S,8R,9R,10S,13R,14R,15S,23S,25S)-7,8,9-trihydroxy-8-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-12,24,26,27,28-pentaoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.1^{10,13}.0^{1,6}.0^{10,25}]octacosan-11-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C12C(C)CCCCCCCC34OC5C6([H])C(O)C(O)(CO)C(O)C7(OC1(C)OC7=O)C2([H])C6(O3)C(C)CC5(O4)C(C)=C

InChI Identifier

InChI=1S/C30H44O10/c1-15(2)27-13-17(4)29-19-21(32)26(35,14-31)23(33)30-20(29)18(25(5,38-30)37-24(30)34)16(3)11-9-7-6-8-10-12-28(39-27,40-29)36-22(19)27/h16-23,31-33,35H,1,6-14H2,2-5H3

InChI Key

DFQXXUROXRGVNE-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Wikstroemia Wikstroemia chamaedaphne		Not Available

Chemical Taxonomy

Classification

Not classified

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	2.81	ChemAxon
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	139.06 m³·mol⁻¹	ChemAxon
Polarizability	59.19 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Wikstdaphnoid E (NP0351132)

MOL for NP0351132 (Wikstdaphnoid E)

3D MOL for NP0351132 (Wikstdaphnoid E)

3D SDF for NP0351132 (Wikstdaphnoid E)

3D-SDF for NP0351132 (Wikstdaphnoid E)

PDB for NP0351132 (Wikstdaphnoid E)

3D PDB for NP0351132 (Wikstdaphnoid E)

SMILES for NP0351132 (Wikstdaphnoid E)

INCHI for NP0351132 (Wikstdaphnoid E)

Structure for NP0351132 (Wikstdaphnoid E)

3D Structure for NP0351132 (Wikstdaphnoid E)