NP-MRD: Showing NP-Card for (+)-8-acetylarteminolide (NP0341905)

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Record Information

Version

2.0

Created at

2024-10-19 08:54:20 UTC

Updated at

2024-10-21 00:02:12 UTC

NP-MRD ID

NP0341905

Natural Product DOI

https://doi.org/10.57994/3393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-8-acetylarteminolide

Description

Based on a literature review very few articles have been published on (+)-8-acetylarteminolide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01162309052D          

 40 46  0  0  1  0            999 V2000
    5.7014    1.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.0070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0018   -0.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    0.4806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9130    0.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1811   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    0.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9349    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -1.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0770   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -1.0332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5678   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.2404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1983   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -1.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    1.3040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7531    1.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    2.9387    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  6  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 18  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 32  1  0  0  0  0
 11 32  1  0  0  0  0
  3 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END


  Mrv2104 01162309052D          

 40 46  0  0  1  0            999 V2000
    5.7014    1.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.0070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0018   -0.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    0.4806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9130    0.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1811   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    0.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9349    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -1.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0770   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -1.0332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5678   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.2404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1983   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -1.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432    1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    1.3040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7531    1.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    2.9387    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  6  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 18  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 32  1  0  0  0  0
 11 32  1  0  0  0  0
  3 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC(C)=C2C([C@H]3OC(=O)[C@@]4(CC56C=C[C@]4(C)C5[C@H]4OC(=O)C(=C)[C@@H]4CC[C@@]6(C)O)[C@H]13)C(C)=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O8/c1-14-11-19(34)21-15(2)12-20(38-17(4)33)23-25(22(14)21)40-28(36)32(23)13-31-10-9-29(32,5)26(31)24-18(7-8-30(31,6)37)16(3)27(35)39-24/h9-11,18,20,22-26,37H,3,7-8,12-13H2,1-2,4-6H3/t18-,20-,22?,23+,24-,25+,26?,29+,30+,31?,32+/m0/s1

> <INCHI_KEY>
QRRHSLGZWSABSR-XWTZPVHISA-N

> <FORMULA>
C32H36O8

> <MOLECULAR_WEIGHT>
548.632

> <EXACT_MASS>
548.241018119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.60037022572673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'R,3S,3aR,4S,5'S,9'S,9bR,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-en-4-yl acetate

> <JCHEM_LOGP>
2.628823172333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.09073381681665

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.480390964029414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.021236167073658

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
144.62040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2'R,3S,3aR,4S,5'S,9'S,9bR,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxo-4,5,9a,9b-tetrahydro-3aH-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-en-4-yl acetate

> <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  O   UNK     0      10.643   2.938   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.649   1.762   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.113   1.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.532   0.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.709  -0.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.596  -2.082   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.017   0.266   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.055   0.013   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.603  -1.459   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.794   0.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.571   0.189   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.071  -1.268   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.090  -3.025   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.218   1.472   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.745   1.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.618   0.873   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.568   2.868   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.353   0.140   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.005  -0.604   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.747  -2.123   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.144  -3.379   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.675  -1.533   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.774  -3.271   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.311  -3.185   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.202  -1.929   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.927  -2.791   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.875  -4.331   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.776  -0.449   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.237  -0.397   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.712  -1.845   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.765  -3.060   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.436  -1.079   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.361   3.217   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.245   4.478   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.841   3.467   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.699   2.434   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.272   3.016   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.063   4.541   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.637   5.122   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.279   5.486   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2                                                       
CONECT    8    4    9   10                                                  
CONECT    9    8   12                                                       
CONECT   10    8   11   36                                                  
CONECT   11   10   12   14   32                                             
CONECT   12   11    9   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15   17   18                                             
CONECT   15   14   16                                                       
CONECT   16   15   19                                                       
CONECT   17   14                                                            
CONECT   18   14   19   28                                                  
CONECT   19   18   16   20   32                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26                                                            
CONECT   28   25   18   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30                                                            
CONECT   32   19   11                                                       
CONECT   33    3   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   10   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆O₈

Average Mass

548.6320 Da

Monoisotopic Mass

548.24102 Da

IUPAC Name

(2'R,3S,3aR,4S,5'S,9'S,9bR,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxo-3a,4,5,7,9a,9b-hexahydro-2H-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-en-4-yl acetate

Traditional Name

(2'R,3S,3aR,4S,5'S,9'S,9bR,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxo-4,5,9a,9b-tetrahydro-3aH-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadecan]-14'-en-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC(C)=C2C([C@H]3OC(=O)[C@@]4(CC56C=C[C@]4(C)C5[C@H]4OC(=O)C(=C)[C@@H]4CC[C@@]6(C)O)[C@H]13)C(C)=CC2=O

InChI Identifier

InChI=1S/C32H36O8/c1-14-11-19(34)21-15(2)12-20(38-17(4)33)23-25(22(14)21)40-28(36)32(23)13-31-10-9-29(32,5)26(31)24-18(7-8-30(31,6)37)16(3)27(35)39-24/h9-11,18,20,22-26,37H,3,7-8,12-13H2,1-2,4-6H3/t18-,20-,22?,23+,24-,25+,26?,29+,30+,31?,32+/m0/s1

InChI Key

QRRHSLGZWSABSR-XWTZPVHISA-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
Artemisia 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	2.63	ChemAxon
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	144.62 m³·mol⁻¹	ChemAxon
Polarizability	58.6 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	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 (+)-8-acetylarteminolide (NP0341905)

MOL for NP0341905 ((+)-8-acetylarteminolide)

3D MOL for NP0341905 ((+)-8-acetylarteminolide)

3D SDF for NP0341905 ((+)-8-acetylarteminolide)

3D-SDF for NP0341905 ((+)-8-acetylarteminolide)

PDB for NP0341905 ((+)-8-acetylarteminolide)

3D PDB for NP0341905 ((+)-8-acetylarteminolide)

SMILES for NP0341905 ((+)-8-acetylarteminolide)

INCHI for NP0341905 ((+)-8-acetylarteminolide)

Structure for NP0341905 ((+)-8-acetylarteminolide)

3D Structure for NP0341905 ((+)-8-acetylarteminolide)