Np mrd loader

Showing NP-Card for Physalin P (NP0334040)

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Record Information
Version2.0
Created at2024-09-09 21:47:16 UTC
Updated at2024-09-09 21:47:17 UTC
NP-MRD IDNP0334040
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhysalin P
DescriptionConstit of Physalis alkekengi (winter cherry). Physalin P is found in fruits.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334040 (Physalin P)


  Mrv2104 05252300192D          

 43 50  0  0  1  0            999 V2000
    1.9667   -1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.7818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0410   -1.3176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5358    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    0.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1870   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -0.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2019    1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -0.6147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9936   -0.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2802    0.9460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2610   -1.0991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6570    1.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7395   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1141    0.5837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2684    1.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    2.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    0.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    1.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -1.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -0.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -2.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
 23  2  1  1  0  0  0
 24  3  1  6  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
 25  8  1  0  0  0  0
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 17 11  1  0  0  0  0
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 15 12  1  0  0  0  0
 12 35  1  0  0  0  0
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 23 13  1  0  0  0  0
 14 40  1  6  0  0  0
 27 14  1  0  0  0  0
 15 41  1  6  0  0  0
 15 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 16 29  2  0  0  0  0
 17 42  1  6  0  0  0
 24 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 30  2  0  0  0  0
 18 36  1  0  0  0  0
 19 43  1  6  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 26 20  1  0  0  0  0
 20 31  2  0  0  0  0
 20 37  1  0  0  0  0
 27 21  1  6  0  0  0
 21 32  2  0  0  0  0
 21 38  1  0  0  0  0
 23 25  1  0  0  0  0
 28 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 33  1  6  0  0  0
 28 26  1  0  0  0  0
 26 34  1  1  0  0  0
 27 35  1  0  0  0  0
 28 38  1  6  0  0  0
M  END
Download

3D MOL for NP0334040 (Physalin P)

Download
3D SDF for NP0334040 (Physalin P)

  Mrv2104 05252300192D          

 43 50  0  0  1  0            999 V2000
    1.9667   -1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.7818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0410   -1.3176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5358    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    0.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1870   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -0.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2019    1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -0.6147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9936   -0.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2802    0.9460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2610   -1.0991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6570    1.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7395   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1141    0.5837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2684    1.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    2.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    0.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    1.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -1.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -0.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -2.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
 23  2  1  1  0  0  0
 24  3  1  6  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
 25  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 17 11  1  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 35  1  0  0  0  0
 13 39  1  0  0  0  0
 14 13  1  0  0  0  0
 23 13  1  0  0  0  0
 14 40  1  6  0  0  0
 27 14  1  0  0  0  0
 15 41  1  6  0  0  0
 15 18  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 16 29  2  0  0  0  0
 17 42  1  6  0  0  0
 24 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 30  2  0  0  0  0
 18 36  1  0  0  0  0
 19 43  1  6  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 26 20  1  0  0  0  0
 20 31  2  0  0  0  0
 20 37  1  0  0  0  0
 27 21  1  6  0  0  0
 21 32  2  0  0  0  0
 21 38  1  0  0  0  0
 23 25  1  0  0  0  0
 28 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 33  1  6  0  0  0
 28 26  1  0  0  0  0
 26 34  1  1  0  0  0
 27 35  1  0  0  0  0
 28 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@]34OC[C@@]5([H])C(=O)O[C@]([H])(C[C@]15C)[C@@]1(C)OC(=O)[C@](O)(CCC5([H])[C@@]3([H])C=C[C@]3(O)CC=CC(=O)[C@@]53C)[C@@]21OC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O10/c1-22-11-17-24(3)28-19(22)27(21(32)38-28,35-12-15(22)18(30)36-17)14-6-9-25(33)8-4-5-16(29)23(25,2)13(14)7-10-26(28,34)20(31)37-24/h4-6,9,13-15,17,19,33-34H,7-8,10-12H2,1-3H3/t13?,14-,15+,17-,19-,22+,23-,24-,25-,26-,27-,28-/m1/s1

> <INCHI_KEY>
LDYGFZHEHXLMTL-JKINSCQNSA-N

> <FORMULA>
C28H30O10

> <MOLECULAR_WEIGHT>
526.538

> <EXACT_MASS>
526.183897166

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
38.558046371146034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9S,14R,17R,18R,21S,24R,26R,27S)-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0^{1,5}.0^{2,24}.0^{8,17}.0^{9,14}.0^{18,27}.0^{21,26}]nonacosa-11,15-diene-4,10,22,29-tetrone

> <JCHEM_LOGP>
0.9125618479999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.723688026522707

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.207945017573827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.357560380352879

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
126.77419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9S,14R,17R,18R,21S,24R,26R,27S)-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0^{1,5}.0^{2,24}.0^{8,17}.0^{9,14}.0^{18,27}.0^{21,26}]nonacosa-11,15-diene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334040 (Physalin P)
Download
PDB for NP0334040 (Physalin P)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       3.671  -2.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.822   0.862   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.105   2.615   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.344  -1.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.845   0.270   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.297  -2.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.725   1.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.332  -2.348   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.809  -3.212   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.570   2.344   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.591  -0.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.182  -3.527   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.810  -0.299   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.798  -1.459   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.943  -2.460   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.334   0.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.894   0.872   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.349  -2.093   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.912  -0.503   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.110   3.656   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.144  -0.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.583  -1.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.321  -0.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.390   1.766   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.821  -2.052   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.960   2.332   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.114  -1.492   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.946   1.090   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.834   2.023   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.695  -3.225   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.691   5.082   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.512   0.370   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.320  -3.508   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.693   3.686   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.707  -3.075   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.158  -0.489   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.601   3.308   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.519   1.028   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0       8.309  -1.755   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.915  -2.721   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.248  -3.834   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.531   1.456   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.616   0.328   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    5    8                                                       
CONECT    5    4   16                                                       
CONECT    6    9   14                                                       
CONECT    7   10   13                                                       
CONECT    8    4   25                                                       
CONECT    9    6   25                                                       
CONECT   10    7   26                                                       
CONECT   11   17   22                                                       
CONECT   12   15   35                                                       
CONECT   13    7   39   14   23                                             
CONECT   14    6   13   40   27                                             
CONECT   15   12   41   18   22                                             
CONECT   16    5   23   29                                                  
CONECT   17   11   42   24   36                                             
CONECT   18   15   30   36                                                  
CONECT   19   43   22   27   28                                             
CONECT   20   26   31   37                                                  
CONECT   21   27   32   38                                                  
CONECT   22    1   11   15   19                                             
CONECT   23    2   13   16   25                                             
CONECT   24    3   17   28   37                                             
CONECT   25    8    9   23   33                                             
CONECT   26   10   20   28   34                                             
CONECT   27   14   19   21   35                                             
CONECT   28   19   24   26   38                                             
CONECT   29   16                                                            
CONECT   30   18                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   25                                                            
CONECT   34   26                                                            
CONECT   35   12   27                                                       
CONECT   36   17   18                                                       
CONECT   37   20   24                                                       
CONECT   38   21   28                                                       
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

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3D PDB for NP0334040 (Physalin P)
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SMILES for NP0334040 (Physalin P)
[H][C@]12[C@]34OC[C@@]5([H])C(=O)O[C@]([H])(C[C@]15C)[C@@]1(C)OC(=O)[C@](O)(CCC5([H])[C@@]3([H])C=C[C@]3(O)CC=CC(=O)[C@@]53C)[C@@]21OC4=O
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INCHI for NP0334040 (Physalin P)
InChI=1S/C28H30O10/c1-22-11-17-24(3)28-19(22)27(21(32)38-28,35-12-15(22)18(30)36-17)14-6-9-25(33)8-4-5-16(29)23(25,2)13(14)7-10-26(28,34)20(31)37-24/h4-6,9,13-15,17,19,33-34H,7-8,10-12H2,1-3H3/t13?,14-,15+,17-,19-,22+,23-,24-,25-,26-,27-,28-/m1/s1
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SynonymsNot Available
Chemical FormulaC28H30O10
Average Mass526.5380 Da
Monoisotopic Mass526.18390 Da
IUPAC Name(1S,2R,5S,9S,14R,17R,18R,21S,24R,26R,27S)-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0^{1,5}.0^{2,24}.0^{8,17}.0^{9,14}.0^{18,27}.0^{21,26}]nonacosa-11,15-diene-4,10,22,29-tetrone
Traditional Name(1S,2R,5S,9S,14R,17R,18R,21S,24R,26R,27S)-5,14-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0^{1,5}.0^{2,24}.0^{8,17}.0^{9,14}.0^{18,27}.0^{21,26}]nonacosa-11,15-diene-4,10,22,29-tetrone
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@]34OC[C@@]5([H])C(=O)O[C@]([H])(C[C@]15C)[C@@]1(C)OC(=O)[C@](O)(CCC5([H])[C@@]3([H])C=C[C@]3(O)CC=CC(=O)[C@@]53C)[C@@]21OC4=O
InChI Identifier
InChI=1S/C28H30O10/c1-22-11-17-24(3)28-19(22)27(21(32)38-28,35-12-15(22)18(30)36-17)14-6-9-25(33)8-4-5-16(29)23(25,2)13(14)7-10-26(28,34)20(31)37-24/h4-6,9,13-15,17,19,33-34H,7-8,10-12H2,1-3H3/t13?,14-,15+,17-,19-,22+,23-,24-,25-,26-,27-,28-/m1/s1
InChI KeyLDYGFZHEHXLMTL-JKINSCQNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentAnnonaceous acetogenins  
Alternative Parents
Substituents
  • Annonaceae acetogenin skeleton
    • 

  • Physalin skeleton
    • 

  • Diterpenoid
    • 

  • Diterpene lactone
    • 

  • Fatty alcohol ester
    • 

  • Secoiridoid-skeleton
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Furopyran
    • 

  • Cyclohexenone
    • 

  • B'-hydroxy-alpha,beta-unsaturated-ketone
    • 

  • Delta_valerolactone
    • 

  • Fatty acid ester
    • 

  • Delta valerolactone
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Gamma butyrolactone
    • 

  • Beta-hydroxy ketone
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Furan
    • 

  • Enone
    • 

  • Cyclic alcohol
    • 

  • Acryloyl-group
    • 

  • Lactone
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.91ChemAxon
pKa (Strongest Acidic)11.21ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area145.66 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity126.77 m³·mol⁻¹ChemAxon
Polarizability38.56 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References