NP-MRD: Showing NP-Card for 8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide (NP0044129)

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Record Information

Version

1.0

Created at

2021-11-12 23:51:38 UTC

Updated at

2021-11-26 17:45:45 UTC

NP-MRD ID

NP0044129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide

Description

It was first documented in 2019 (PMID: 30634079).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100512D          

 30 32  0  0  1  0            999 V2000
    2.8192    1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    1.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2912    1.5068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4737    1.6176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1225    2.1879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2697    2.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0872    3.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    5.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    4.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.7429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3025    4.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    0.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    1.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    2.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    1.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  1  0  0  0
  4 28  1  6  0  0  0
  3 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  1  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.9537    0.2428    2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    0.9382    2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    2.3640    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    3.1914    2.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    2.7541    1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    1.6288    0.6160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7548    0.4625    0.9439 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0414    0.0039   -0.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2741   -0.5042    0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    0.0757   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    1.0621   -1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -0.4044    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    0.0968   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    1.2709   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.4922    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778   -1.5520    0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -1.0077   -1.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1527   -1.8662   -1.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -1.8678   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -2.7738    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -1.9210   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -1.1156   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713   -0.1430   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    1.1633   -0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6732    1.7440   -1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    2.1035    0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.2624    1.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1235   -0.8176    2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    0.7458    3.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.8370   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -0.4186    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    0.8621   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -1.2669    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    1.0237   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    2.0898   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194    1.5144   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.2917    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116   -0.8297   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4517   -1.5027    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -0.5172   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -1.3577   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -2.8328    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -2.3656    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -3.7816    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -2.6106    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -1.7708   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -0.6047   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131   -0.0734   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518   -0.5735    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    1.3585   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    1.5209   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277    2.8719   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.4911    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  6
 24 27  1  0
 27  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 15  1  0
 15 16  1  0
 13 14  1  0
 10 11  2  0
  8 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
  7  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
 27 26  1  0
 23 24  1  0
 26 24  1  0
  5  6  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  1
  6 30  1  6
  7 31  1  1
  8 32  1  6
 12 33  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 40  1  6
 18 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
  1 28  1  0
  1 29  1  0
M  END


  Mrv1652311132100512D          

 30 32  0  0  1  0            999 V2000
    2.8192    1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    1.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2912    1.5068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4737    1.6176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1225    2.1879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2697    2.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0872    3.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    5.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    4.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.7429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3025    4.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530    2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    0.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    1.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    2.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929    1.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  1  0  0  0
  4 28  1  6  0  0  0
  3 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12O[C@]1(C)CC\C=C(C)\[C@H](O)[C@H](OC(=O)\C=C(/C)CO)[C@@]1([H])C(=C)C(=O)O[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-10(9-21)8-13(22)25-16-14-12(3)19(24)26-17(14)18-20(4,27-18)7-5-6-11(2)15(16)23/h6,8,14-18,21,23H,3,5,7,9H2,1-2,4H3/b10-8+,11-6+/t14-,15+,16-,17+,18-,20-/m1/s1

> <INCHI_KEY>
SWSYWSBUAYFIGX-UQLYQKMESA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.631169439307946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-en-10-yl (2E)-4-hydroxy-3-methylbut-2-enoate

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.5871115116666668

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.111965878817266

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.563951293261624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7554592405130496

> <JCHEM_POLAR_SURFACE_AREA>
105.59000000000002

> <JCHEM_REFRACTIVITY>
96.86049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-en-10-yl (2E)-4-hydroxy-3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  C   UNK     0       5.262   3.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.766   3.542   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.410   2.813   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.884   3.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.229   4.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.503   5.599   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.030   5.806   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.613   7.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.139   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.723   8.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.249   9.070   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.191   7.852   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.781  10.081   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.671   8.449   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.165   6.987   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.565   8.343   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.691   6.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.966   5.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.047   7.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.160   6.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.435   4.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.585   3.354   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.972   4.023   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.310   1.839   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.375   0.726   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.216   1.632   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      -0.436   2.558   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.553   4.407   0.000  0.00  0.00           H+0
HETATM   29  O   UNK     0       3.720   2.003   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       1.890   1.363   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   21   29                                             
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   26   28                                             
CONECT    5    4    6   22   27                                             
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
CONECT   14    8                                                            
CONECT   15    6   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2                                                       
CONECT   22    5   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    4                                                       
CONECT   27    5                                                            
CONECT   28    4                                                            
CONECT   29    3    2                                                       
CONECT   30    3                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₇

Average Mass

378.4210 Da

Monoisotopic Mass

378.16785 Da

IUPAC Name

(1S,2R,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-en-10-yl (2E)-4-hydroxy-3-methylbut-2-enoate

Traditional Name

(1S,2R,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-en-10-yl (2E)-4-hydroxy-3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H][C@]12O[C@]1(C)CC\C=C(C)\[C@H](O)[C@H](OC(=O)\C=C(/C)CO)[C@@]1([H])C(=C)C(=O)O[C@]21[H]

InChI Identifier

InChI=1S/C20H26O7/c1-10(9-21)8-13(22)25-16-14-12(3)19(24)26-17(14)18-20(4,27-18)7-5-6-11(2)15(16)23/h6,8,14-18,21,23H,3,5,7,9H2,1-2,4H3/b10-8+,11-6+/t14-,15+,16-,17+,18-,20-/m1/s1

InChI Key

SWSYWSBUAYFIGX-UQLYQKMESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Stizolophus balsamita

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	1.67	ALOGPS
logP	1.59	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.86 m³·mol⁻¹	ChemAxon
Polarizability	38.63 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Nawrot J, Budzianowski J, Nowak G: Phytochemical profiles of the leaves of Stizolophus balsamita and Psephellus sibiricus and their chemotaxonomic implications. Phytochemistry. 2019 Mar;159:172-178. doi: 10.1016/j.phytochem.2018.12.022. Epub 2019 Jan 9. [PubMed:30634079 ]

Showing NP-Card for 8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide (NP0044129)

MOL for NP0044129 (8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide)

3D MOL for NP0044129 (8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide)

3D SDF for NP0044129 (8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide)

3D-SDF for NP0044129 (8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide)

PDB for NP0044129 (8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide)

3D PDB for NP0044129 (8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide)

SMILES for NP0044129 (8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide)

INCHI for NP0044129 (8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide)

Structure for NP0044129 (8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide)

3D Structure for NP0044129 (8alpha-E-(4'-hydroxy)-senecioyloxy-9alpha-hydroxyparthenolide)