NP-MRD: Showing NP-Card for Tufnelactone E (NP0333196)

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Record Information

Version

2.0

Created at

2024-05-12 09:13:23 UTC

Updated at

2024-09-03 04:21:32 UTC

NP-MRD ID

NP0333196

Natural Product DOI

https://doi.org/10.57994/2521

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tufnelactone E

Description

Tufnelactone E belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Tufnelactone E was first documented in 2022 (PMID: 35704432). Based on a literature review very few articles have been published on Tufnelactone E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01242311492D          

 36 37  0  0  1  0            999 V2000
    4.0903   -2.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -0.7930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2780   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -0.3805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7069    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.4574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0028   -0.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -1.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6703   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -2.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.3272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1069    0.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    2.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    2.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688   -0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  1  0  0  0
 15  3  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
  2 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 31 36  2  0  0  0  0
M  END


  Mrv2104 01242311492D          

 36 37  0  0  1  0            999 V2000
    4.0903   -2.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -0.7930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2780   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -0.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -0.3805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7069    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.4574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0028   -0.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -1.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6703   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -2.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.3272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1069    0.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    2.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630    2.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688   -0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  1  0  0  0
 15  3  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
  2 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 31 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CN[C@H](CC(C)C)C(O)=O)C(=O)O[C@@H]2\C=C(CO)\CC\C=C(C)\C[C@H](OC(=O)C(=C)CO)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO8/c1-14(2)8-19(23(29)30)26-11-18-22-20(33-24(31)16(4)12-27)9-15(3)6-5-7-17(13-28)10-21(22)34-25(18)32/h6,10,14,18-22,26-28H,4-5,7-9,11-13H2,1-3H3,(H,29,30)/b15-6+,17-10-/t18-,19+,20-,21+,22+/m0/s1

> <INCHI_KEY>
YBVVGCNYHPPUHH-QJPKEHJTSA-N

> <FORMULA>
C25H37NO8

> <MOLECULAR_WEIGHT>
479.57

> <EXACT_MASS>
479.251917155

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.03427969368961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({[(3R,3aR,4S,11aR)-10-(hydroxymethyl)-4-{[2-(hydroxymethyl)prop-2-enoyl]oxy}-6-methyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-3-yl]methyl}amino)-4-methylpentanoic acid

> <JCHEM_LOGP>
-0.5315764175756627

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.702660278536117

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.46399256951018

> <JCHEM_PKA_STRONGEST_BASIC>
10.228856122462973

> <JCHEM_POLAR_SURFACE_AREA>
142.39000000000001

> <JCHEM_REFRACTIVITY>
125.87829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({[(3R,3aR,4S,11aR)-10-(hydroxymethyl)-4-{[2-(hydroxymethyl)prop-2-enoyl]oxy}-6-methyl-2-oxo-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-3-yl]methyl}amino)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-23         0                                  
HETATM    1  O   UNK     0       7.635  -4.042   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.491  -3.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.652  -1.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.986  -0.710   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.319  -1.480   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.653  -0.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.653   0.830   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.987   1.600   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.319   1.600   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.987  -1.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.320  -0.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.654  -1.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.320   0.830   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       7.943  -2.319   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       5.245  -0.854   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       3.739  -0.534   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       4.215  -1.998   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.985  -3.332   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.708  -1.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.678  -2.823   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.154  -4.287   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.123  -5.432   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.171  -2.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.305  -1.038   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.726   0.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.232  -0.214   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.756  -1.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.263   0.931   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.769   0.611   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.800   1.755   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.306   1.435   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.336   2.579   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.860   4.044   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.891   5.188   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.843   2.259   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.782  -0.030   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   14   15                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3                                                            
CONECT   15    3   16   17   29                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17    2                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   15   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-({[(3R,3ar,4S,11ar)-10-(hydroxymethyl)-4-{[2-(hydroxymethyl)prop-2-enoyl]oxy}-6-methyl-2-oxo-3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-3-yl]methyl}amino)-4-methylpentanoate	Generator

Chemical Formula

C₂₅H₃₇NO₈

Average Mass

479.5700 Da

Monoisotopic Mass

479.25192 Da

IUPAC Name

(2R)-2-({[(3R,3aR,4S,11aR)-10-(hydroxymethyl)-4-{[2-(hydroxymethyl)prop-2-enoyl]oxy}-6-methyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-3-yl]methyl}amino)-4-methylpentanoic acid

Traditional Name

(2R)-2-({[(3R,3aR,4S,11aR)-10-(hydroxymethyl)-4-{[2-(hydroxymethyl)prop-2-enoyl]oxy}-6-methyl-2-oxo-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-3-yl]methyl}amino)-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CN[C@H](CC(C)C)C(O)=O)C(=O)O[C@@H]2\C=C(CO)\CC\C=C(C)\C[C@H](OC(=O)C(=C)CO)[C@@]12[H]

InChI Identifier

InChI=1S/C25H37NO8/c1-14(2)8-19(23(29)30)26-11-18-22-20(33-24(31)16(4)12-27)9-15(3)6-5-7-17(13-28)10-21(22)34-25(18)32/h6,10,14,18-22,26-28H,4-5,7-9,11-13H2,1-3H3,(H,29,30)/b15-6+,17-10-/t18-,19+,20-,21+,22+/m0/s1

InChI Key

YBVVGCNYHPPUHH-QJPKEHJTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	opatz@uni-mainz.de	Not Available	Not Available	2024-05-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vernonia tufnelliae		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Germacranolide
Farsesane sesquiterpenoid
Sesquiterpenoid
Germacrane sesquiterpenoid
Leucine or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Amino acid
Lactone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.53	ChemAxon
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.39 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.88 m³·mol⁻¹	ChemAxon
Polarizability	51.03 Å³	ChemAxon
Number of Rings	2	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

168287946

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bitchagno GTM, Schuffler A, Gross J, Krumb M, Tane P, Opatz T: Sesquiterpene Lactones from Vernonia tufnelliae: Structural Characterization and Biological Evaluation. J Nat Prod. 2022 Jul 22;85(7):1681-1690. doi: 10.1021/acs.jnatprod.2c00055. Epub 2022 Jun 15. [PubMed:35704432 ]
DOI: 10.1021/acs.jnatprod.2c00055

Showing NP-Card for Tufnelactone E (NP0333196)

MOL for NP0333196 (Tufnelactone E)

3D MOL for NP0333196 (Tufnelactone E)

3D SDF for NP0333196 (Tufnelactone E)

3D-SDF for NP0333196 (Tufnelactone E)

PDB for NP0333196 (Tufnelactone E)

3D PDB for NP0333196 (Tufnelactone E)

SMILES for NP0333196 (Tufnelactone E)

INCHI for NP0333196 (Tufnelactone E)

Structure for NP0333196 (Tufnelactone E)

3D Structure for NP0333196 (Tufnelactone E)