NP-MRD: Showing NP-Card for Taladuxin D (NP0333658)

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Record Information

Version

2.0

Created at

2024-07-31 21:52:44 UTC

Updated at

2025-12-20 04:41:05 UTC

NP-MRD ID

NP0333658

Natural Product DOI

https://doi.org/10.57994/3137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taladuxin D

Description

Taladuxin D belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on Taladuxin D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04152300262D          

 37 43  0  0  1  0            999 V2000
    5.6925    0.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    2.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    2.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.1446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5881   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2120    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -0.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -1.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    1.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1769    0.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3628    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    2.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707   -0.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 23 26  2  0  0  0  0
 13 27  2  0  0  0  0
  5 27  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 14  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  1  0  0  0
 28 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 12 34  2  0  0  0  0
 11 35  1  1  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
M  END


  Mrv2104 04152300262D          

 37 43  0  0  1  0            999 V2000
    5.6925    0.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    2.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    2.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    0.1446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5881   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2120    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -0.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -1.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    1.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1769    0.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3628    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    2.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707   -0.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 23 26  2  0  0  0  0
 13 27  2  0  0  0  0
  5 27  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 14  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  1  0  0  0
 28 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 12 34  2  0  0  0  0
 11 35  1  1  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)C1=C2C2=C(C)C=C(O)C3=C2[C@](O)(COC3=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H18O10/c1-7-3-10(28)14-18-11(7)15-16-20(29)12-8(2)4-9(27)13-17(12)25(21(16)30,5-35-23(13)32)19(15)22(31)26(18,34)6-36-24(14)33/h3-4,16,21,27-28,30,34H,5-6H2,1-2H3/t16-,21+,25-,26+/m0/s1

> <INCHI_KEY>
SCVGKUUIKGANLF-FTESZANYSA-N

> <FORMULA>
C26H18O10

> <MOLECULAR_WEIGHT>
490.42

> <EXACT_MASS>
490.08999678

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01513680581954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaene-3,7,15,21-tetrone

> <JCHEM_LOGP>
2.4060444740000007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.131795572641071

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.981255174743895

> <JCHEM_PKA_STRONGEST_BASIC>
-3.308159319722676

> <JCHEM_POLAR_SURFACE_AREA>
167.66

> <JCHEM_REFRACTIVITY>
122.13409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaene-3,7,15,21-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-23         0                                  
HETATM    1  O   UNK     0      10.626   1.837   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.177   1.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.001   2.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.552   1.786   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.375   2.779   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.647   4.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.470   5.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.096   4.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.273   3.824   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.721   4.346   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.280   0.270   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.831  -0.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.654   0.741   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.049   0.417   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.396   0.628   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.247   2.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.812   2.196   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.473   3.587   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.722   0.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.094  -0.482   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.990  -1.735   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.549  -0.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.005  -2.092   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.531  -2.333   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.488  -1.131   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.967  -3.286   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.926   2.257   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.490   3.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.197   1.781   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.677   2.030   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       3.003   4.559   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       0.882   3.341   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.363   4.791   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.559  -1.768   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.008  -1.246   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.457  -0.724   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.905  -0.201   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12   35   36                                             
CONECT   12   11   13   34                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   25   29                                             
CONECT   15   14   16   22                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   14                                                       
CONECT   26   23                                                            
CONECT   27   13    5   28                                                  
CONECT   28   27   29   31   32                                             
CONECT   29   28   14   30                                                  
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   28   16   33                                                  
CONECT   33   32                                                            
CONECT   34   12                                                            
CONECT   35   11                                                            
CONECT   36   11   37                                                       
CONECT   37   36    2                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₁₈O₁₀

Average Mass

490.4200 Da

Monoisotopic Mass

490.09000 Da

IUPAC Name

(1S,4S,14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaene-3,7,15,21-tetrone

Traditional Name

(1S,4S,14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaene-3,7,15,21-tetrone

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)C1=C2C2=C(C)C=C(O)C3=C2[C@](O)(COC3=O)C1=O

InChI Identifier

InChI=1S/C26H18O10/c1-7-3-10(28)14-18-11(7)15-16-20(29)12-8(2)4-9(27)13-17(12)25(21(16)30,5-35-23(13)32)19(15)22(31)26(18,34)6-36-24(14)33/h3-4,16,21,27-28,30,34H,5-6H2,1-2H3/t16-,21+,25-,26+/m0/s1

InChI Key

SCVGKUUIKGANLF-FTESZANYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, C2D6OS, simulated)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Talaromyces sp. TJ403-AL05		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Fatty alcohol ester
2-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Aryl alkyl ketone
Aryl ketone
Quinomethane
M-quinomethane
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
B'-hydroxy-alpha,beta-unsaturated-ketone
Delta_valerolactone
Fatty acid ester
Dihydropyranone
Delta valerolactone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Oxane
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Acyloin
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Enone
Cyclic alcohol
Alpha-hydroxy ketone
Acryloyl-group
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.41	ChemAxon
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	122.13 m³·mol⁻¹	ChemAxon
Polarizability	46.02 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 Taladuxin D (NP0333658)

MOL for NP0333658 (Taladuxin D)

3D MOL for NP0333658 (Taladuxin D)

3D SDF for NP0333658 (Taladuxin D)

3D-SDF for NP0333658 (Taladuxin D)

PDB for NP0333658 (Taladuxin D)

3D PDB for NP0333658 (Taladuxin D)

SMILES for NP0333658 (Taladuxin D)

INCHI for NP0333658 (Taladuxin D)

Structure for NP0333658 (Taladuxin D)

3D Structure for NP0333658 (Taladuxin D)