NP-MRD: Showing NP-Card for 8´-en-achillinin (NP0341902)

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Record Information

Version

2.0

Created at

2024-10-19 08:45:15 UTC

Updated at

2024-10-21 00:02:09 UTC

NP-MRD ID

NP0341902

Natural Product DOI

https://doi.org/10.57994/3390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8´-en-achillinin

Description

Based on a literature review very few articles have been published on 8´-en-achillinin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01162308562D          

 39 44  0  0  1  0            999 V2000
    4.8382    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -0.0894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2404   -0.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8460   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -2.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    0.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6115    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    1.4780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0548    2.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2331    2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    1.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0773    0.7165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4688   -0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.7898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4794    0.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.0780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5385    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    1.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -1.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6091   -1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -1.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  6  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 22  1  0  0  0  0
 28 15  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 13  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 32  1  0  0  0  0
 30 33  1  6  0  0  0
 12 34  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37  2  1  0  0  0  0
 37 38  1  6  0  0  0
 35 39  2  0  0  0  0
M  END


  Mrv2104 01162308562D          

 39 44  0  0  1  0            999 V2000
    4.8382    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -0.0894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2404   -0.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8460   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -2.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    0.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6115    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    1.4780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0548    2.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2331    2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270    2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    1.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0773    0.7165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4688   -0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.7898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4794    0.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.0780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5385    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    1.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -1.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6091   -1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -1.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  6  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 22  1  0  0  0  0
 28 15  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 13  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 32  1  0  0  0  0
 30 33  1  6  0  0  0
 12 34  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37  2  1  0  0  0  0
 37 38  1  6  0  0  0
 35 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H]3OC(=O)C(=C)[C@H]3CC[C@](C)(O)[C@]11C[C@]3([C@@H](\C=C\C(C)=O)[C@@H](OC3=O)C3=C(C)[C@H](O)CC3=O)[C@@]2(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O8/c1-14(31)6-7-18-23(21-16(3)19(32)12-20(21)33)38-26(35)30(18)13-29-11-10-27(30,4)24(29)22-17(8-9-28(29,5)36)15(2)25(34)37-22/h6-7,10-11,17-19,22-24,32,36H,2,8-9,12-13H2,1,3-5H3/b7-6+/t17-,18+,19-,22-,23-,24-,27+,28+,29-,30-/m1/s1

> <INCHI_KEY>
WJCSEMQYHPXAFL-CMUXCQILSA-N

> <FORMULA>
C30H34O8

> <MOLECULAR_WEIGHT>
522.594

> <EXACT_MASS>
522.225368055

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.285540928369215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2'S,3S,4R,5R,5'R,9'R,10'R,11'S)-2'-hydroxy-5-[(3R)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl]-2',11'-dimethyl-6'-methylidene-4-[(1E)-3-oxobut-1-en-1-yl]-8'-oxaspiro[oxolane-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-ene-2,7'-dione

> <JCHEM_LOGP>
1.9232076423333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.731666029902462

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.119688440715361

> <JCHEM_PKA_STRONGEST_BASIC>
-3.02124231285934

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
137.9718

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2'S,3S,4R,5R,5'R,9'R,10'R,11'S)-2'-hydroxy-5-[(3R)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl]-2',11'-dimethyl-6'-methylidene-4-[(1E)-3-oxobut-1-en-1-yl]-8'-oxaspiro[oxolane-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-ene-2,7'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JAN-23         0                                  
HETATM    1  C   UNK     0       9.031   0.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.295  -1.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.768  -1.285   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.709  -0.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.182  -0.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.446  -1.719   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.249  -3.033   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.513  -4.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.316  -5.699   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.973  -4.424   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.991   1.347   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.656   1.866   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.303   1.008   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.008   2.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.494   2.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.969   4.224   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.435   4.361   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.761   5.750   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.410   4.766   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.733   3.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.941   2.451   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.878   1.338   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.608  -0.018   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.123   0.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.329   1.784   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.684   2.515   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.237  -0.805   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.344   1.474   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       0.895   0.952   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       2.519  -0.146   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.005   0.137   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.493   1.589   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.558  -1.685   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.375   3.436   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.486  -2.799   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.838  -3.535   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.956  -2.477   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.470  -2.759   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.095  -3.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12    5   14   30                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   28   32                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   22   15   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   13   31   33                                             
CONECT   31   30   32                                                       
CONECT   32   31   15                                                       
CONECT   33   30                                                            
CONECT   34   12                                                            
CONECT   35    3   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
CONECT   39   35                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₈

Average Mass

522.5940 Da

Monoisotopic Mass

522.22537 Da

IUPAC Name

(1'S,2'S,3S,4R,5R,5'R,9'R,10'R,11'S)-2'-hydroxy-5-[(3R)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl]-2',11'-dimethyl-6'-methylidene-4-[(1E)-3-oxobut-1-en-1-yl]-8'-oxaspiro[oxolane-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-ene-2,7'-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@@H]3OC(=O)C(=C)[C@H]3CC[C@](C)(O)[C@]11C[C@]3([C@@H](\C=C\C(C)=O)[C@@H](OC3=O)C3=C(C)[C@H](O)CC3=O)[C@@]2(C)C=C1

InChI Identifier

InChI=1S/C30H34O8/c1-14(31)6-7-18-23(21-16(3)19(32)12-20(21)33)38-26(35)30(18)13-29-11-10-27(30,4)24(29)22-17(8-9-28(29,5)36)15(2)25(34)37-22/h6-7,10-11,17-19,22-24,32,36H,2,8-9,12-13H2,1,3-5H3/b7-6+/t17-,18+,19-,22-,23-,24-,27+,28+,29-,30-/m1/s1

InChI Key

WJCSEMQYHPXAFL-CMUXCQILSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	17837167985@163.com	Not Available	wuyixun	2024-10-19	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	17837167985@163.com	Not Available	wuyixun	2024-10-19	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	17837167985@163.com	Not Available	wuyixun	2024-10-19	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	17837167985@163.com	Not Available	wuyixun	2024-10-19	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	17837167985@163.com	Not Available	wuyixun	2024-10-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	17837167985@163.com	Not Available	wuyixun	2024-10-19	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	17837167985@163.com	Not Available	wuyixun	2024-10-19	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
argyi		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	1.92	ChemAxon
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.97 m³·mol⁻¹	ChemAxon
Polarizability	54.29 Å³	ChemAxon
Number of Rings	6	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

Not Available

Showing NP-Card for 8´-en-achillinin (NP0341902)

MOL for NP0341902 (8´-en-achillinin)

3D MOL for NP0341902 (8´-en-achillinin)

3D SDF for NP0341902 (8´-en-achillinin)

3D-SDF for NP0341902 (8´-en-achillinin)

PDB for NP0341902 (8´-en-achillinin)

3D PDB for NP0341902 (8´-en-achillinin)

SMILES for NP0341902 (8´-en-achillinin)

INCHI for NP0341902 (8´-en-achillinin)

Structure for NP0341902 (8´-en-achillinin)

3D Structure for NP0341902 (8´-en-achillinin)