NP-MRD: Showing NP-Card for tetrapetalone E (NP0332308)

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Record Information

Version

2.0

Created at

2024-01-04 04:28:34 UTC

Updated at

2024-09-03 04:18:46 UTC

NP-MRD ID

NP0332308

Natural Product DOI

https://doi.org/10.57994/1510

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tetrapetalone E

Description

Tetrapetalone E belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on tetrapetalone E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042404282D          

 36 40  0  0  1  0            999 V2000
    3.4818    1.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    0.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -0.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2075   -0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8581    0.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7052   -0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2153   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    0.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9207    0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    1.5406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9682    1.7242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5294    1.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    2.5125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0157    2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    3.1173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8934    3.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    2.9337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2848    3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    2.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    3.1630    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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  6  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 15 36  2  0  0  0  0
M  END


  Mrv2104 01042404282D          

 36 40  0  0  1  0            999 V2000
    3.4818    1.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    0.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -0.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2075   -0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8581    0.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7052   -0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2153   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    0.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9207    0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    1.5406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9682    1.7242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5294    1.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    2.5125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0157    2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    3.1173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8934    3.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    2.9337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2848    3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    2.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    3.1630    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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  6  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 15 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332308

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H](C)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C3=CC(=O)C=C(N4C(=O)C(C)=C(O)[C@]4(C)C=C1C)[C@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO9/c1-9-8-24(5)21(31)11(3)22(32)26(24)15-7-13(27)6-14-20(10(2)16(9)25(14,15)33)35-23-19(30)18(29)17(28)12(4)34-23/h6-8,10,12,16-20,23,28-31,33H,1-5H3/t10-,12-,16-,17-,18+,19+,20+,23-,24+,25+/m1/s1

> <INCHI_KEY>
YZMHTXVJYCJAQO-HHSYJLQSSA-N

> <FORMULA>
C25H31NO9

> <MOLECULAR_WEIGHT>
489.521

> <EXACT_MASS>
489.199881582

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.761432214175166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,9S,10R,11S,16S)-5,16-dihydroxy-4,6,8,10-tetramethyl-11-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-azatetracyclo[7.6.1.0^{2,6}.0^{12,16}]hexadeca-1(15),4,7,12-tetraene-3,14-dione

> <JCHEM_LOGP>
-1.0444600660000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.146485881529948

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.575523420208529

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6331896764120426

> <JCHEM_POLAR_SURFACE_AREA>
156.98999999999998

> <JCHEM_REFRACTIVITY>
125.16250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6S,9S,10R,11S,16S)-5,16-dihydroxy-4,6,8,10-tetramethyl-11-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-azatetracyclo[7.6.1.0^{2,6}.0^{12,16}]hexadeca-1(15),4,7,12-tetraene-3,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-24         0                                  
HETATM    1  O   UNK     0       6.499   3.609   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.361   2.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.521   1.062   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.023   1.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.916  -0.355   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.706  -1.677   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.039   1.285   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.382  -0.217   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.987  -1.633   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.422  -1.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.882  -1.421   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.214  -2.808   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.652   1.953   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.632   3.575   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.310   4.365   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.965   3.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.942   2.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.264   1.285   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.468   0.325   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.922  -0.217   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       1.316  -1.633   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       0.388  -0.355   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.402  -1.677   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.217   1.062   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.719   1.404   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.173   2.876   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.674   3.218   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.722   2.090   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.128   4.690   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.629   5.033   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.081   5.819   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.534   7.291   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.579   5.476   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.532   6.605   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.125   4.005   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.334   5.904   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5                                                            
CONECT    7    2    8   13                                                  
CONECT    8    7    5    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11                                                            
CONECT   13    7   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   13   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   11   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26                                                       
CONECT   36   15                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₁NO₉

Average Mass

489.5210 Da

Monoisotopic Mass

489.19988 Da

IUPAC Name

(6S,9S,10R,11S,16S)-5,16-dihydroxy-4,6,8,10-tetramethyl-11-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-azatetracyclo[7.6.1.0^{2,6}.0^{12,16}]hexadeca-1(15),4,7,12-tetraene-3,14-dione

Traditional Name

(6S,9S,10R,11S,16S)-5,16-dihydroxy-4,6,8,10-tetramethyl-11-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-azatetracyclo[7.6.1.0^{2,6}.0^{12,16}]hexadeca-1(15),4,7,12-tetraene-3,14-dione

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@@H](C)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C3=CC(=O)C=C(N4C(=O)C(C)=C(O)[C@]4(C)C=C1C)[C@]23O

InChI Identifier

InChI=1S/C25H31NO9/c1-9-8-24(5)21(31)11(3)22(32)26(24)15-7-13(27)6-14-20(10(2)16(9)25(14,15)33)35-23-19(30)18(29)17(28)12(4)34-23/h6-8,10,12,16-20,23,28-31,33H,1-5H3/t10-,12-,16-,17-,18+,19+,20+,23-,24+,25+/m1/s1

InChI Key

YZMHTXVJYCJAQO-HHSYJLQSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	wanghaoxin@sdu.edu.cn	Not Available	Not Available	2024-01-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	wanghaoxin@sdu.edu.cn	Not Available	Not Available	2024-01-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	wanghaoxin@sdu.edu.cn	Not Available	Not Available	2024-01-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	wanghaoxin@sdu.edu.cn	Not Available	Not Available	2024-01-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)	wanghaoxin@sdu.edu.cn	Not Available	Not Available	2024-01-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	wanghaoxin@sdu.edu.cn	Not Available	Not Available	2024-01-04	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Farsesane sesquiterpenoid
Sesquiterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Azepine
Fatty acyl
Oxane
Monosaccharide
Vinylogous amide
Vinylogous acid
Alpha,beta-unsaturated ketone
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrroline
Enone
Cyclic alcohol
Acryloyl-group
Cyclic ketone
Secondary alcohol
Lactam
Ketone
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	-1	ChemAxon
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	125.16 m³·mol⁻¹	ChemAxon
Polarizability	48.76 Å³	ChemAxon
Number of Rings	5	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 tetrapetalone E (NP0332308)

MOL for NP0332308 (tetrapetalone E)

3D MOL for NP0332308 (tetrapetalone E)

3D SDF for NP0332308 (tetrapetalone E)

3D-SDF for NP0332308 (tetrapetalone E)

PDB for NP0332308 (tetrapetalone E)

3D PDB for NP0332308 (tetrapetalone E)

SMILES for NP0332308 (tetrapetalone E)

INCHI for NP0332308 (tetrapetalone E)

Structure for NP0332308 (tetrapetalone E)

3D Structure for NP0332308 (tetrapetalone E)