NP-MRD: Showing NP-Card for erylysin A (NP0038674)

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Record Information

Version

2.0

Created at

2021-06-20 21:18:00 UTC

Updated at

2021-06-30 00:11:35 UTC

NP-MRD ID

NP0038674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erylysin A

Provided By

JEOL Database JEOL Logo

Description

erylysin A is found in Erythrina lysistemon and Erythrina lysistemon Hutch. erylysin A was first documented in 2009 (Odalo, J. O., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123183D          

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M  END

     RDKit          3D

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  Mrv1652306202123183D          

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    0.0293    4.4324   -4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    1.3414   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -0.0271   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    2.8162   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.5913   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.2282   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    0.4918   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -0.1529    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -0.7542   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    0.3536    3.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -1.2335    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -1.2305    5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -2.7559    3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    1.2140    5.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4585    4.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.8629    6.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -2.4869    5.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.5266    6.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -1.0209    6.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 15 14  1  0  0  0  0
 13 12  1  0  0  0  0
  7  6  2  0  0  0  0
 15 20  2  0  0  0  0
 20 19  1  0  0  0  0
 11  6  1  0  0  0  0
 18 17  1  0  0  0  0
 11 10  2  0  0  0  0
 17 16  2  0  0  0  0
 16 15  1  0  0  0  0
 18 19  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 30  1  0  0  0  0
  6  5  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 29  1  0  0  0  0
  5  4  2  0  0  0  0
 24 25  1  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  1  0  0  0
  2 30  1  0  0  0  0
  2  3  1  0  0  0  0
 14 22  1  0  0  0  0
 26 27  1  1  0  0  0
 11 12  1  0  0  0  0
 26 28  1  0  0  0  0
 10 22  1  0  0  0  0
 14 43  1  6  0  0  0
 14 13  1  0  0  0  0
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  8 39  1  0  0  0  0
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  5 38  1  0  0  0  0
  4 37  1  0  0  0  0
 17 45  1  0  0  0  0
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 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C(OC1(C([H])([H])[H])C([H])([H])[H])C([H])=C([H])C1=C2O[C@@]2([H])C3=C(OC([H])([H])[C@@]12[H])C1=C(OC(C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-24(2)10-9-14-18(29-24)8-6-15-21(14)27-12-17-13-5-7-19-16(22(13)28-23(15)17)11-20(26)25(3,4)30-19/h5-10,17,20,23,26H,11-12H2,1-4H3/t17-,20+,23-/m0/s1

> <INCHI_KEY>
DQPCIMDIDNEPQW-WGGBDISSSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.478

> <EXACT_MASS>
406.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.74324916003063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,14R,21R)-7,7,20,20-tetramethyl-6,12,19,25-tetraoxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]pentacosa-2(11),3,5(10),8,15(24),16,18(23)-heptaen-21-ol

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.820117377333333

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.771435138069897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.336174270608227

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
113.80269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,14R,21R)-7,7,20,20-tetramethyl-6,12,19,25-tetraoxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]pentacosa-2(11),3,5(10),8,15(24),16,18(23)-heptaen-21-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
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    1.7746    2.2533   -1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0363   -0.3561    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.3014    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    0.0571    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.1936    0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    0.2672   -1.1409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5943   -0.5935    3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.2865    4.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3166   -2.6852    4.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.6532    4.7864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3192    0.7990    5.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -1.4686    5.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -0.6888    3.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    3.3563   -3.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    6.6092   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    5.8865   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7603    5.7079   -5.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    4.4324   -4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    1.3414   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -0.0271   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    2.8162   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.5913   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.2282   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    0.4918   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -0.1529    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -0.7542   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    0.3536    3.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -1.2335    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -1.2305    5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -2.7559    3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    1.2140    5.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4585    4.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.8629    6.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -2.4869    5.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.5266    6.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -1.0209    6.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 15 14  1  0
 13 12  1  0
  7  6  2  0
 15 20  2  0
 20 19  1  0
 11  6  1  0
 18 17  1  0
 11 10  2  0
 17 16  2  0
 16 15  1  0
 18 19  2  0
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  8  9  2  0
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  6  5  1  0
 18 29  1  0
 19 23  1  0
 23 24  1  0
 24 26  1  0
 26 29  1  0
  5  4  2  0
 24 25  1  0
  4  2  1  0
  2  1  1  1
  2 30  1  0
  2  3  1  0
 14 22  1  0
 26 27  1  1
 11 12  1  0
 26 28  1  0
 10 22  1  0
 14 43  1  6
 14 13  1  0
 22 46  1  6
  8 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
  5 38  1  0
  4 37  1  0
 17 45  1  0
 16 44  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  1
 25 50  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.183   5.692  -3.772  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.462   4.509  -4.430  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.086   4.221  -5.800  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.003   4.853  -4.610  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.011   4.164  -4.040  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.351   3.021  -3.201  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.697   2.683  -3.034  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.058   1.594  -2.239  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.079   0.825  -1.612  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.723   1.143  -1.767  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.368   2.255  -2.548  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.950   2.609  -2.730  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.775   2.253  -1.617  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.764   0.750  -1.403  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.393   0.343  -0.123  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.730   0.270   0.222  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.047  -0.091   1.533  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.036  -0.356   2.473  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.687  -0.301   2.112  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.399   0.057   0.805  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.130   0.194   0.298  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.330   0.267  -1.141  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.594  -0.594   3.096  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.151  -1.287   4.338  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.317  -2.685   4.050  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.490  -0.653   4.786  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.319   0.799   5.264  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.101  -1.469   5.939  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.472  -0.689   3.728  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.738   3.356  -3.610  0.00  0.00           O+0
HETATM   31  H   UNK     0      -4.092   6.609  -4.364  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.781   5.886  -2.771  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.249   5.473  -3.638  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.991   5.073  -6.483  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.613   3.350  -6.270  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.150   3.977  -5.701  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.760   5.708  -5.236  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.029   4.432  -4.186  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.108   1.341  -2.115  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.377  -0.027  -1.005  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.453   2.816  -0.730  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.793   2.591  -1.843  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.180   0.228  -2.273  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.514   0.492  -0.494  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.090  -0.153   1.838  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.211  -0.754  -1.532  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.119   0.354   3.376  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.163  -1.234   2.627  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.411  -1.230   5.145  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.058  -2.756   3.419  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.280   1.214   5.590  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.964   1.458   4.465  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.614   0.863   6.099  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.350  -2.487   5.620  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.421  -1.527   6.795  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.043  -1.021   6.276  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1   30    3                                             
CONECT    3    2   34   35   36                                             
CONECT    4    5    2   37                                                  
CONECT    5    6    4   38                                                  
CONECT    6    7   11    5                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   39                                                  
CONECT    9    8   10   40                                                  
CONECT   10   11    9   22                                                  
CONECT   11    6   10   12                                                  
CONECT   12   13   11                                                       
CONECT   13   12   14   41   42                                             
CONECT   14   15   22   43   13                                             
CONECT   15   14   20   16                                                  
CONECT   16   17   15   44                                                  
CONECT   17   18   16   45                                                  
CONECT   18   17   19   29                                                  
CONECT   19   20   18   23                                                  
CONECT   20   21   15   19                                                  
CONECT   21   22   20                                                       
CONECT   22   21   14   10   46                                             
CONECT   23   19   24   47   48                                             
CONECT   24   23   26   25   49                                             
CONECT   25   24   50                                                       
CONECT   26   24   29   27   28                                             
CONECT   27   26   51   52   53                                             
CONECT   28   26   54   55   56                                             
CONECT   29   18   26                                                       
CONECT   30    7    2                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

RDKit          3D

56 61  0  0  0  0  0  0  0  0999 V2000
   -4.1833    5.6916   -3.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    4.5092   -4.4299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0862    4.2211   -5.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    4.8532   -4.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    4.1641   -4.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    3.0213   -3.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    2.6832   -3.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    1.5942   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    0.8254   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    1.1433   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    2.2552   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    2.6091   -2.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    2.2533   -1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.7497   -1.4033 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3929    0.3432   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    0.2695    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471   -0.0906    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -0.3561    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.3014    2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    0.0571    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.1936    0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    0.2672   -1.1409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5943   -0.5935    3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.2865    4.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3166   -2.6852    4.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.6532    4.7864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3192    0.7990    5.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -1.4686    5.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -0.6888    3.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    3.3563   -3.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    6.6092   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    5.8865   -2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493    5.4730   -3.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    5.0730   -6.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129    3.3501   -6.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504    3.9765   -5.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    5.7079   -5.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    4.4324   -4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    1.3414   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -0.0271   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    2.8162   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.5913   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.2282   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    0.4918   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -0.1529    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -0.7542   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    0.3536    3.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -1.2335    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -1.2305    5.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -2.7559    3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    1.2140    5.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.4585    4.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.8629    6.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -2.4869    5.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.5266    6.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -1.0209    6.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 15 14  1  0
 13 12  1  0
  7  6  2  0
 15 20  2  0
 20 19  1  0
 11  6  1  0
 18 17  1  0
 11 10  2  0
 17 16  2  0
 16 15  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 30  1  0
  6  5  1  0
 18 29  1  0
 19 23  1  0
 23 24  1  0
 24 26  1  0
 26 29  1  0
  5  4  2  0
 24 25  1  0
  4  2  1  0
  2  1  1  1
  2 30  1  0
  2  3  1  0
 14 22  1  0
 26 27  1  1
 11 12  1  0
 26 28  1  0
 10 22  1  0
 14 43  1  6
 14 13  1  0
 22 46  1  6
  8 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
  5 38  1  0
  4 37  1  0
 17 45  1  0
 16 44  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  1
 25 50  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₅

Average Mass

406.4780 Da

Monoisotopic Mass

406.17802 Da

IUPAC Name

(1R,14R,21R)-7,7,20,20-tetramethyl-6,12,19,25-tetraoxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]pentacosa-2(11),3,5(10),8,15(24),16,18(23)-heptaen-21-ol

Traditional Name

(1R,14R,21R)-7,7,20,20-tetramethyl-6,12,19,25-tetraoxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{18,23}]pentacosa-2(11),3,5(10),8,15(24),16,18(23)-heptaen-21-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C2=C(OC1(C([H])([H])[H])C([H])([H])[H])C([H])=C([H])C1=C2O[C@@]2([H])C3=C(OC([H])([H])[C@@]12[H])C1=C(OC(C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H]

InChI Identifier

InChI=1S/C25H26O5/c1-24(2)10-9-14-18(29-24)8-6-15-21(14)27-12-17-13-5-7-19-16(22(13)28-23(15)17)11-20(26)25(3,4)30-19/h5-10,17,20,23,26H,11-12H2,1-4H3/t17-,20+,23-/m0/s1

InChI Key

DQPCIMDIDNEPQW-WGGBDISSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Erythrina lysistemon	LOTUS Database	35616633
Erythrina lysistemon Hutch	JEOL database	Odalo, J. O., et al, Phytochemistry 70, 2047 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.61	ALOGPS
logP	3.82	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.77	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	113.8 m³·mol⁻¹	ChemAxon
Polarizability	45.74 Å³	ChemAxon
Number of Rings	6	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

Odalo, J. O., et al. (2009). Odalo, J. O., et al, Phytochemistry 70, 2047 (2009). Phytochem..

Showing NP-Card for erylysin A (NP0038674)

MOL for NP0038674 (erylysin A)

3D MOL for NP0038674 (erylysin A)

3D SDF for NP0038674 (erylysin A)

3D-SDF for NP0038674 (erylysin A)

PDB for NP0038674 (erylysin A)

3D PDB for NP0038674 (erylysin A)

SMILES for NP0038674 (erylysin A)

INCHI for NP0038674 (erylysin A)

Structure for NP0038674 (erylysin A)

3D Structure for NP0038674 (erylysin A)