Np mrd loader

Showing NP-Card for α-chaconine (NP0050074)

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Record Information
Version1.0
Created at2022-03-17 21:22:48 UTC
Updated at2022-03-17 21:22:48 UTC
NP-MRD IDNP0050074
Secondary Accession NumbersNone
Natural Product Identification
Common Nameα-chaconine
DescriptionΑ-Chaconine, also known as conine, belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Α-Chaconine is a very strong basic compound (based on its pKa). Α-Chaconine is a potentially toxic compound. α-Chaconine is a steroidal glycoalkaloid that occurs in plants of the family Solanaceae. Tubers produce this glycoalkaloid in response to stress, providing the plant with insecticidal and fungicidal properties. It belongs to the chemical family of saponins. α-chaconine is found in Solanum chacoense and Solanum juzepczukii. It is a natural toxicant produced in green potatoes and gives the potato a bitter taste.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050074 (α-chaconine)


  Mrv1652310111919312D          

 84 92  0  0  1  0            999 V2000
    3.1087   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2267    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5570    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for NP0050074 (α-chaconine)

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3D SDF for NP0050074 (α-chaconine)

  Mrv1652310111919312D          

 84 92  0  0  1  0            999 V2000
    3.1087   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3786   -0.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -0.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -1.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051   -3.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5057   -4.9701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1247    2.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523   -5.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8448    0.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0787   -4.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1982    1.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3586   -3.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850   -2.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6385   -1.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4322   -4.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9184   -0.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5649   -0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19  1  1  1  0  0  0
 19  7  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  1  0  0  0
 21  3  1  1  0  0  0
 22  4  1  1  0  0  0
 23  8  2  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 26 12  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
 29 16  1  0  0  0  0
 30 18  1  1  0  0  0
 31 20  1  0  0  0  0
 31 29  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 39 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 40  1  0  0  0  0
 44  5  1  6  0  0  0
 44 13  1  0  0  0  0
 44 23  1  0  0  0  0
 44 26  1  0  0  0  0
 45  6  1  6  0  0  0
 45 14  1  0  0  0  0
 45 27  1  0  0  0  0
 45 31  1  0  0  0  0
 46 17  1  0  0  0  0
 46 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 18  1  0  0  0  0
 32 48  1  6  0  0  0
 33 49  1  6  0  0  0
 34 50  1  1  0  0  0
 35 51  1  6  0  0  0
 36 52  1  1  0  0  0
 37 53  1  1  0  0  0
 38 54  1  1  0  0  0
 55 21  1  0  0  0  0
 55 41  1  0  0  0  0
 56 22  1  0  0  0  0
 56 42  1  0  0  0  0
 24 57  1  6  0  0  0
 43 57  1  1  0  0  0
 58 30  1  0  0  0  0
 58 43  1  0  0  0  0
 39 59  1  1  0  0  0
 41 59  1  1  0  0  0
 40 60  1  6  0  0  0
 42 60  1  6  0  0  0
 19 61  1  6  0  0  0
 20 62  1  6  0  0  0
 21 63  1  6  0  0  0
 22 64  1  6  0  0  0
 24 65  1  1  0  0  0
 25 66  1  6  0  0  0
 26 67  1  1  0  0  0
 27 68  1  1  0  0  0
 28 69  1  1  0  0  0
 29 70  1  1  0  0  0
 30 71  1  6  0  0  0
 31 72  1  1  0  0  0
 32 73  1  1  0  0  0
 33 74  1  1  0  0  0
 34 75  1  6  0  0  0
 35 76  1  6  0  0  0
 36 77  1  6  0  0  0
 37 78  1  6  0  0  0
 38 79  1  6  0  0  0
 39 80  1  1  0  0  0
 40 81  1  1  0  0  0
 41 82  1  1  0  0  0
 42 83  1  1  0  0  0
 43 84  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0050074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)CN2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1

> <INCHI_KEY>
TYNQWWGVEGFKRU-AJDPQWBVSA-N

> <FORMULA>
C45H73NO14

> <MOLECULAR_WEIGHT>
852.0594

> <EXACT_MASS>
851.503106049

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
95.30141908249021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
0.6103215601378127

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.563149400649408

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.218002600948315

> <JCHEM_PKA_STRONGEST_BASIC>
11.784001120236216

> <JCHEM_POLAR_SURFACE_AREA>
220.45999999999995

> <JCHEM_REFRACTIVITY>
215.00990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050074 (α-chaconine)
Download
PDB for NP0050074 (α-chaconine)
HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       5.803  -2.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.068   3.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.973  -5.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.957   1.838   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.920   1.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.240   2.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.325  -0.174   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.891  -2.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.381  -2.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.342   0.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.940   0.681   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.410   1.586   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.430   0.983   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.900   1.888   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.418  -1.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.142  -1.648   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.329  -1.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.899  -6.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.819  -1.633   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.086   1.602   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.956  -6.360   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.467   1.537   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.908  -1.633   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.434  -0.778   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.887  -1.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.904   0.127   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.377  -0.728   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.852   0.681   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.886  -0.759   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.916  -5.154   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.343   0.712   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.450  -7.819   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.483   2.694   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.434  -8.976   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.993   2.392   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.924  -8.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.487   0.933   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.442  -4.298   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.426  -5.455   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.948  -2.839   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.430  -7.215   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.471  -0.224   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.438  -2.538   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.414  -0.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.883   0.731   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       9.346  -0.778   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      19.389  -6.009   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      29.960  -8.120   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.989   4.152   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      27.928 -10.434   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      26.010   3.549   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.907  -9.831   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      26.997   0.632   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      25.952  -4.600   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      26.446  -6.058   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.961   0.078   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.944  -1.079   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      21.422  -3.695   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      23.920  -6.914   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      24.965  -1.682   0.000  0.00  0.00           O+0
HETATM   61  H   UNK     0       7.313  -3.092   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.706   2.284   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      29.467  -6.662   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      21.973   2.995   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      20.928  -2.236   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.871  -2.187   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      14.393   0.429   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.907  -0.270   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.835  -0.476   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.428  -2.229   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      22.410  -6.612   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.885   0.218   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      28.944  -9.277   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      24.499   3.851   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      26.418 -10.133   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      23.977   1.235   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      24.414  -8.373   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      26.503   2.090   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      24.936  -5.757   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      22.932  -3.997   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      25.458  -3.141   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      26.940  -7.517   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      25.981  -0.525   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      23.454  -1.381   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   10   19                                                       
CONECT    8    9   23                                                       
CONECT    9    8   25                                                       
CONECT   10    7   28                                                       
CONECT   11   13   24                                                       
CONECT   12   14   26                                                       
CONECT   13   11   44                                                       
CONECT   14   12   45                                                       
CONECT   15   23   24                                                       
CONECT   16   27   29                                                       
CONECT   17   19   46                                                       
CONECT   18   30   47                                                       
CONECT   19    1    7   17   61                                             
CONECT   20    2   28   31   62                                             
CONECT   21    3   32   55   63                                             
CONECT   22    4   33   56   64                                             
CONECT   23    8   15   44                                                  
CONECT   24   11   15   57   65                                             
CONECT   25    9   26   27   66                                             
CONECT   26   12   25   44   67                                             
CONECT   27   16   25   45   68                                             
CONECT   28   10   20   46   69                                             
CONECT   29   16   31   46   70                                             
CONECT   30   18   39   58   71                                             
CONECT   31   20   29   45   72                                             
CONECT   32   21   34   48   73                                             
CONECT   33   22   35   49   74                                             
CONECT   34   32   36   50   75                                             
CONECT   35   33   37   51   76                                             
CONECT   36   34   41   52   77                                             
CONECT   37   35   42   53   78                                             
CONECT   38   39   40   54   79                                             
CONECT   39   30   38   59   80                                             
CONECT   40   38   43   60   81                                             
CONECT   41   36   55   59   82                                             
CONECT   42   37   56   60   83                                             
CONECT   43   40   57   58   84                                             
CONECT   44    5   13   23   26                                             
CONECT   45    6   14   27   31                                             
CONECT   46   17   28   29                                                  
CONECT   47   18                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   21   41                                                       
CONECT   56   22   42                                                       
CONECT   57   24   43                                                       
CONECT   58   30   43                                                       
CONECT   59   39   41                                                       
CONECT   60   40   42                                                       
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  184    0
END

Download
3D PDB for NP0050074 (α-chaconine)
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SMILES for NP0050074 (α-chaconine)
[H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)CN2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
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INCHI for NP0050074 (α-chaconine)
InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1
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Synonyms
ValueSource
ConineMeSH
a-ChaconineGenerator
Α-chaconineGenerator
Chemical FormulaC45H73NO14
Average Mass852.0594 Da
Monoisotopic Mass851.50311 Da
IUPAC Name(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C)[C@@]2([H])CC[C@]([H])(C)CN2[C@@]2([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@]([H])(CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]12[H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1
InChI KeyTYNQWWGVEGFKRU-AJDPQWBVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum chacoenseLOTUS Database
Solanum juzepczukiiLOTUS Database
Solanum tuberosumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal saponins  
Alternative Parents
Substituents
  • Steroidal saponin
    • 

  • Diterpene glycoside
    • 

  • Solanidane skeleton
    • 

  • Oligosaccharide
    • 

  • Diterpenoid
    • 

  • Steroidal alkaloid
    • 

  • Azasteroid
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  • Delta-5-steroid
    • 

  • Terpene glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Alkaloid or derivatives
    • 

  • Indolizidine
    • 

  • Piperidine
    • 

  • Oxane
    • 

  • N-alkylpyrrolidine
    • 

  • Pyrrolidine
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Primary alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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
logP1.87ALOGPS
logP0.61ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)11.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area220.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity215.01 m³·mol⁻¹ChemAxon
Polarizability95.3 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0240575  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093773  
KNApSAcK IDC00002242  
Chemspider IDNot Available
KEGG Compound IDC10796  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChaconine  
METLIN IDNot Available
PubChem Compound442971  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available