NP-MRD: Showing NP-Card for Alatanin 2 (NP0054595)

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Record Information

Version

2.0

Created at

2022-04-28 00:54:00 UTC

Updated at

2022-04-28 00:54:00 UTC

NP-MRD ID

NP0054595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alatanin 2

Description

Alatanin 2 is found in Dioscorea alata .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202542D          

 59 64  0  0  1  0            999 V2000
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M  CHG  1  26   1
M  END

     RDKit          3D

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 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  2  0
 35 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 17 16  2  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 58  3  1  0
  7  6  2  0
 54 19  1  0
  8 15  1  0
 33 24  1  0
 51 41  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  4 63  1  0
 56100  1  0
 57101  1  0
 59102  1  0
 19 69  1  1
 21 70  1  6
 22 71  1  0
 22 72  1  0
 24 73  1  6
 26 74  1  1
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  6
 30 79  1  0
 31 80  1  6
 32 81  1  0
 33 82  1  6
 34 83  1  0
 35 84  1  6
 39 85  1  0
 40 86  1  0
 42 87  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
 47 91  1  0
 50 92  1  0
 50 93  1  0
 50 94  1  0
 51 95  1  0
 52 96  1  6
 53 97  1  0
 54 98  1  1
 55 99  1  0
 16 68  1  0
 14 67  1  0
 12 66  1  0
 11 65  1  0
  9 64  1  0
M  CHG  1   7   1
M  END


  Mrv1652304282202542D          

 59 64  0  0  1  0            999 V2000
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  5 10  1  6  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
  1 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 23 37  1  0  0  0  0
 21 38  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 55  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
 40 58  1  6  0  0  0
 39 59  1  1  0  0  0
M  CHG  1  26   1
M  END
> <DATABASE_ID>
NP0054595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=C(O[C@@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1/t27-,28-,31+,32-,33-,34+,35-,37+,38+,39+/m0/s1

> <INCHI_KEY>
GHSMFVLHRTWFOO-RCJNGKAUSA-O

> <FORMULA>
C39H43O20

> <MOLECULAR_WEIGHT>
831.752

> <EXACT_MASS>
831.234220205

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
81.01934148953228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3S,4S,5S,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.2102999999999968

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.531686702112549

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.394969687325031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721392887

> <JCHEM_POLAR_SURFACE_AREA>
306.35

> <JCHEM_REFRACTIVITY>
207.62810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4S,5S,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   18   28                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   23                                                            
CONECT   38   21                                                            
CONECT   39   16   40   59                                                  
CONECT   40   39   41   58                                                  
CONECT   41   40   14   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   49   57                                                       
CONECT   57   56                                                            
CONECT   58   40                                                            
CONECT   59   39                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₃O₂₀

Average Mass

831.7520 Da

Monoisotopic Mass

831.23422 Da

IUPAC Name

3-{[(2S,3S,4S,5S,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=C(O[C@@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1/t27-,28-,31+,32-,33-,34+,35-,37+,38+,39+/m0/s1

InChI Key

GHSMFVLHRTWFOO-RCJNGKAUSA-O

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
Dioscorea alata	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	1.81	ALOGPS
logP	1.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	306.35 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	207.63 m³·mol⁻¹	ChemAxon
Polarizability	81.02 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Alatanin 2 (NP0054595)

MOL for NP0054595 (Alatanin 2)

3D MOL for NP0054595 (Alatanin 2)

3D SDF for NP0054595 (Alatanin 2)

3D-SDF for NP0054595 (Alatanin 2)

PDB for NP0054595 (Alatanin 2)

3D PDB for NP0054595 (Alatanin 2)

SMILES for NP0054595 (Alatanin 2)

INCHI for NP0054595 (Alatanin 2)

Structure for NP0054595 (Alatanin 2)

3D Structure for NP0054595 (Alatanin 2)