NP-MRD: Showing NP-Card for 12-Acetoxyhawtriwaic acid. (NP0084686)

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Record Information

Version

2.0

Created at

2022-04-29 05:21:41 UTC

Updated at

2022-04-29 05:21:41 UTC

NP-MRD ID

NP0084686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-Acetoxyhawtriwaic acid.

Description

12-Acetoxyhawtriwaic acid. is found in Tanacetum balsamita . Based on a literature review very few articles have been published on 2-[(6aR,7S,8R,10aS)-7,8-dimethyl-3-oxo-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-7-yl]-1-(furan-3-yl)ethyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207212D          

 28 31  0  0  1  0            999 V2000
    0.3126   -1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.8182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    0.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.2238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6270    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    4.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    4.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    2.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    3.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5801    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0328   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -1.3151    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  9 21  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26  3  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.2660    1.8956    2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    1.2946    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.6913   -0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    0.3435    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -0.2521   -0.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0527    0.1122   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -0.1317   -0.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4728   -1.6153    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    0.4661    1.3316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4726   -0.3971    2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    0.8819    1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    1.4947    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.4953   -0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3284   -0.7178    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -0.0991    0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.9043   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836    1.5773   -0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    1.0146   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    1.4176   -2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    1.4025   -2.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    0.1613   -2.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    0.4637   -0.8523 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8717   -1.6336   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -2.2664   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -3.5483   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -3.6537   -0.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093   -2.5452    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    1.5165    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    1.7221    3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    2.9968    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773    0.2987   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    1.1365   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -0.5522   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -1.9027   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -2.1513   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -1.9708    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    1.4175    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -0.7649    3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -1.2850    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    0.2151    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -0.0288    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    1.5605    2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.5273    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    2.4874    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -1.2622    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.3153   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    1.7765   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    1.1778   -4.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    2.3117   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.0923   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -0.7095   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.5777   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -1.8710   -2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -4.3459   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -2.4111    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15 14  1  0
 13 14  1  1
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  1  0
  9  7  1  0
  7  8  1  1
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 23  1  0
 23 27  2  0
 27 26  1  0
 26 25  1  0
 25 24  2  0
 13 22  1  0
 24 23  1  0
  7 22  1  0
 13 18  1  0
 22 52  1  6
 21 50  1  0
 21 51  1  0
 20 48  1  0
 20 49  1  0
 19 47  1  0
 14 45  1  0
 14 46  1  0
 12 43  1  0
 12 44  1  0
 11 41  1  0
 11 42  1  0
  9 37  1  6
 10 38  1  0
 10 39  1  0
 10 40  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  6 32  1  0
  6 33  1  0
  5 31  1  6
  1 28  1  0
  1 29  1  0
  1 30  1  0
 27 55  1  0
 25 54  1  0
 24 53  1  0
M  END


  Mrv1652304292207212D          

 28 31  0  0  1  0            999 V2000
    0.3126   -1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.8182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    0.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.2238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6270    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    4.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    4.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    2.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    3.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5801    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0328   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -1.3151    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  9 21  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26  3  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC=C3C(=O)OC[C@@]13CC[C@@H](C)[C@]2(C)CC(OC(C)=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3/t14-,18?,19-,21+,22-/m1/s1

> <INCHI_KEY>
DZAYTXGDCMMRGZ-AZTVTNDUSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.461

> <EXACT_MASS>
372.193674002

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90808549618515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(6aR,7S,8R,10aS)-7,8-dimethyl-3-oxo-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-7-yl]-1-(furan-3-yl)ethyl acetate

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.9046607243333327

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8885575019341387

> <JCHEM_POLAR_SURFACE_AREA>
65.74000000000001

> <JCHEM_REFRACTIVITY>
100.02609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6aR,7S,8R,10aS)-7,8-dimethyl-3-oxo-1H,5H,6H,6aH,8H,9H,10H-naphtho[4,4a-c]furan-7-yl]-1-(furan-3-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       0.583  -3.414   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.625  -2.279   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.319  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.007   0.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.007   1.553   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.348   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.675   1.527   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       4.001   0.745   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       4.016   2.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.037   3.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.577   4.916   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.599   6.105   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.139   7.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.161   8.736   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.658   7.800   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.097   5.169   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.785   6.546   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.308   6.317   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.561   4.798   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.194   4.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.017   3.455   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.342   1.502   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.683   2.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.327  -0.038   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.142  -0.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.660  -0.013   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.795  -1.054   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.155  -2.455   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   26                                             
CONECT    8    7                                                            
CONECT    9    7   10   21   22                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21    9                                                            
CONECT   22    9   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    7    3   27                                             
CONECT   27   26   28                                                       
CONECT   28   27    2                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
2-[(6AR,7S,8R,10as)-7,8-dimethyl-3-oxo-1H,3H,5H,6H,6ah,7H,8H,9H,10H-naphtho[4,4a-c]furan-7-yl]-1-(furan-3-yl)ethyl acetic acid	Generator

Chemical Formula

C₂₂H₂₈O₅

Average Mass

372.4610 Da

Monoisotopic Mass

372.19367 Da

IUPAC Name

2-[(6aR,7S,8R,10aS)-7,8-dimethyl-3-oxo-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-7-yl]-1-(furan-3-yl)ethyl acetate

Traditional Name

2-[(6aR,7S,8R,10aS)-7,8-dimethyl-3-oxo-1H,5H,6H,6aH,8H,9H,10H-naphtho[4,4a-c]furan-7-yl]-1-(furan-3-yl)ethyl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC=C3C(=O)OC[C@@]13CC[C@@H](C)[C@]2(C)CC(OC(C)=O)C1=COC=C1

InChI Identifier

InChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3/t14-,18?,19-,21+,22-/m1/s1

InChI Key

DZAYTXGDCMMRGZ-AZTVTNDUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tanacetum balsamita	Plant	KNApSAcK

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	4.48	ALOGPS
logP	3.9	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.03 m³·mol⁻¹	ChemAxon
Polarizability	39.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00054227

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

163184177

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 12-Acetoxyhawtriwaic acid. (NP0084686)

MOL for NP0084686 (12-Acetoxyhawtriwaic acid.)

3D MOL for NP0084686 (12-Acetoxyhawtriwaic acid.)

3D SDF for NP0084686 (12-Acetoxyhawtriwaic acid.)

3D-SDF for NP0084686 (12-Acetoxyhawtriwaic acid.)

PDB for NP0084686 (12-Acetoxyhawtriwaic acid.)

3D PDB for NP0084686 (12-Acetoxyhawtriwaic acid.)

SMILES for NP0084686 (12-Acetoxyhawtriwaic acid.)

INCHI for NP0084686 (12-Acetoxyhawtriwaic acid.)

Structure for NP0084686 (12-Acetoxyhawtriwaic acid.)

3D Structure for NP0084686 (12-Acetoxyhawtriwaic acid.)