NP-MRD: Showing NP-Card for Taladuxin E (NP0333659)

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Record Information

Version

2.0

Created at

2024-07-31 21:58:29 UTC

Updated at

2025-12-20 04:41:05 UTC

NP-MRD ID

NP0333659

Natural Product DOI

https://doi.org/10.57994/3138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taladuxin E

Description

Taladuxin E 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 E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04152300322D          

 45 51  0  0  1  0            999 V2000
    5.7618    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3588   -1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -2.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.2363    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
    3.3640    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2121    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -1.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -1.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -0.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    1.6650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6085    2.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    0.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3577    1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    2.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    2.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.4701    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
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  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
 17 22  1  0  0  0  0
 20 23  2  0  0  0  0
 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 18 29  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  0  0  0  0
 33 17  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 38  2  0  0  0  0
 16 39  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END


  Mrv2104 04152300322D          

 45 51  0  0  1  0            999 V2000
    5.7618    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3588   -1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -2.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.2363    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
    3.3640    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2121    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -1.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -1.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -0.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    1.6650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6085    2.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    0.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3577    1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    2.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    2.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.4701    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
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  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
 17 22  1  0  0  0  0
 20 23  2  0  0  0  0
 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 18 29  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  0  0  0  0
 33 17  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 38  2  0  0  0  0
 16 39  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H](OC(C)=O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)C1=C2C2=C(C)C=C(O)C3=C2C([C@@H](CC(=O)OCC)OC3=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O12/c1-5-41-16(36)8-15-21-22-17(10(2)6-13(34)19(22)31(40)44-15)23-24-27(37)18-11(3)7-14(35)20-25(18)32(9-42-30(20)39,26(23)28(21)38)29(24)43-12(4)33/h6-7,15,24,29,34-35,38H,5,8-9H2,1-4H3/t15-,24+,29+,32+/m1/s1

> <INCHI_KEY>
PBJVKXITJGDHCX-XSWALIASSA-N

> <FORMULA>
C32H26O12

> <MOLECULAR_WEIGHT>
602.548

> <EXACT_MASS>
602.142426277

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
59.195009146568765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-[(1S,5R,14R,24S)-24-(acetyloxy)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),3,8(26),9,11,16(25),17,19-octaen-5-yl]acetate

> <JCHEM_LOGP>
4.350836932666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.46434487449252

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.830238414010851

> <JCHEM_PKA_STRONGEST_BASIC>
-4.311249928622306

> <JCHEM_POLAR_SURFACE_AREA>
182.95999999999998

> <JCHEM_REFRACTIVITY>
161.63010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-[(1S,5R,14R,24S)-24-(acetyloxy)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),3,8(26),9,11,16(25),17,19-octaen-5-yl]acetate

> <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      10.755   1.607   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.177   1.314   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.905  -0.202   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.456  -0.724   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.136  -2.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.826  -3.690   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.411  -5.250   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.623  -6.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.452  -7.855   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.362  -3.322   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.001   2.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.552   1.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.279   0.270   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.831  -0.252   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.224  -1.807   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.654   0.741   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.048   0.418   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.396   0.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.549  -0.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.005  -2.092   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.531  -2.333   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.488  -1.131   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.772  -3.490   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.094  -0.482   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.286  -1.561   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.723   0.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.812   2.196   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.013   3.652   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.248   2.102   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.881   3.341   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.490   3.108   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.003   4.560   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       2.197   1.782   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.668   2.258   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.398   3.755   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.948   3.555   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.881   5.304   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.362   4.916   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.926   2.257   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.375   2.779   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.647   4.295   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.738   5.594   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.096   4.817   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.273   3.823   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.667   4.611   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6                                                            
CONECT   11    2   12   44                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   39                                                  
CONECT   17   16   18   22   33                                             
CONECT   18   17   19   29                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   18   27   30                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   33   39                                             
CONECT   32   31                                                            
CONECT   33   31   17   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   30                                                            
CONECT   39   16   31   40                                                  
CONECT   40   39   12   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   11   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₆O₁₂

Average Mass

602.5480 Da

Monoisotopic Mass

602.14243 Da

IUPAC Name

ethyl 2-[(1S,5R,14R,24S)-24-(acetyloxy)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),3,8(26),9,11,16(25),17,19-octaen-5-yl]acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H](OC(C)=O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)C1=C2C2=C(C)C=C(O)C3=C2C([C@@H](CC(=O)OCC)OC3=O)=C1O

InChI Identifier

InChI=1S/C32H26O12/c1-5-41-16(36)8-15-21-22-17(10(2)6-13(34)19(22)31(40)44-15)23-24-27(37)18-11(3)7-14(35)20-25(18)32(9-42-30(20)39,26(23)28(21)38)29(24)43-12(4)33/h6-7,15,24,29,34-35,38H,5,8-9H2,1-4H3/t15-,24+,29+,32+/m1/s1

InChI Key

PBJVKXITJGDHCX-XSWALIASSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, 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, CDCl3, 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, CDCl3, 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, CDCl3, 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, CDCl3, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Huazhong University of Science and Technology	hanxiao zeng	2024-07-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, 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, CDCl₃, 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
Dibenzocycloheptene
Tetracarboxylic acid or derivatives
Fatty alcohol ester
2-naphthol
2-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Indane
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Delta_valerolactone
Fatty acid ester
Dihydropyranone
Delta valerolactone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Oxane
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Acryloyl-group
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.35	ChemAxon
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	182.96 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.63 m³·mol⁻¹	ChemAxon
Polarizability	59.2 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	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Taladuxin E (NP0333659)

MOL for NP0333659 (Taladuxin E)

3D MOL for NP0333659 (Taladuxin E)

3D SDF for NP0333659 (Taladuxin E)

3D-SDF for NP0333659 (Taladuxin E)

PDB for NP0333659 (Taladuxin E)

3D PDB for NP0333659 (Taladuxin E)

SMILES for NP0333659 (Taladuxin E)

INCHI for NP0333659 (Taladuxin E)

Structure for NP0333659 (Taladuxin E)

3D Structure for NP0333659 (Taladuxin E)