NP-MRD: Showing NP-Card for erylysin C (NP0038676)

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Record Information

Version

2.0

Created at

2021-06-20 21:18:05 UTC

Updated at

2021-06-30 00:11:35 UTC

NP-MRD ID

NP0038676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erylysin C

Provided By

JEOL Database JEOL Logo

Description

Erylysin C belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. erylysin C is found in Erythrina lysistemon and Erythrina lysistemon Hutch. erylysin C was first documented in 2009 (Odalo, J. O., et al.). Based on a literature review very few articles have been published on Erylysin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123183D          

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     RDKit          3D

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  Mrv1652306202123183D          

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    1.7674    2.1465    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    3.1396    1.2611 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0291    3.0475   -0.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0809   -1.7435   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -2.2799   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -2.9447   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    0.6547   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.2069   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    1.2052   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -2.0530   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    0.8075   -3.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -0.5442   -4.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -2.0528   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -0.6121   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    1.3074   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    4.1071   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    2.8717   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.9737    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    0.3719    4.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    1.5585    4.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    1.5172    5.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7875    3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -2.9648    4.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -3.0993    5.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -3.2498    5.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    0.2201    6.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.3016    6.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -1.2292    7.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    3.0082    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    4.1307    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    3.8628   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 31 59  1  6  0  0  0
 31 16  1  0  0  0  0
 16 44  1  6  0  0  0
 20 22  1  0  0  0  0
 28 22  2  0  0  0  0
 28 17  1  0  0  0  0
 20 19  2  0  0  0  0
  7  8  1  0  0  0  0
 16 15  1  0  0  0  0
  9 10  1  0  0  0  0
 15 14  1  0  0  0  0
 10 42  1  0  0  0  0
 13 31  1  0  0  0  0
 10 11  2  0  0  0  0
  6  5  1  0  0  0  0
 19 18  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  0  0  0  0
  4  2  2  3  0  0  0
 14  6  2  0  0  0  0
  2  1  1  0  0  0  0
 18 17  2  0  0  0  0
  2  3  1  0  0  0  0
  7  9  2  0  0  0  0
 22 23  1  0  0  0  0
 28 29  1  0  0  0  0
 23 24  1  0  0  0  0
  9 12  1  0  0  0  0
 24 25  2  3  0  0  0
 12 13  2  0  0  0  0
 25 26  1  0  0  0  0
  7  6  1  0  0  0  0
 25 27  1  0  0  0  0
 17 16  1  0  0  0  0
 20 21  1  0  0  0  0
 19 46  1  0  0  0  0
 18 45  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 12 43  1  0  0  0  0
  8 41  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  4 38  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(OC([H])([H])[C@@]3([H])C4=C([H])C(C([H])=O)=C(O[H])C(=C4O[C@@]23[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O5/c1-14(2)5-7-17-22(28)10-9-19-24(17)30-13-21-20-11-16(12-27)23(29)18(8-6-15(3)4)25(20)31-26(19)21/h5-6,9-12,21,26,28-29H,7-8,13H2,1-4H3/t21-,26-/m0/s1

> <INCHI_KEY>
VHJMOUDDGNRSFZ-LVXARBLLSA-N

> <FORMULA>
C26H28O5

> <MOLECULAR_WEIGHT>
420.505

> <EXACT_MASS>
420.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.80793562581745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10R)-5,14-dihydroxy-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-13-carbaldehyde

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
6.1829656836666675

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.263929738901018

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.166735756436296

> <JCHEM_PKA_STRONGEST_BASIC>
-4.602330498072686

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
123.6484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R)-5,14-dihydroxy-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-13-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
   -2.8242   -2.0336   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.9082   -2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    0.3606   -2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -1.0801   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -0.0948   -3.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    0.2868   -2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -0.4907   -2.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -1.6114   -3.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -0.1300   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -0.9461   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547   -1.9540   -2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.0163   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.7723   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.4079   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.2741   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    3.0761   -0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2619    2.5743    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    2.5332    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    2.0244    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    1.5471    2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.0196    3.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    1.6041    3.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    1.1217    4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -0.3783    4.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -1.2364    5.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -2.7189    5.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.8573    6.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    2.1314    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    2.1465    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    3.1396    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    3.0475   -0.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0809   -1.7435   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -2.2799   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -2.9447   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    0.6547   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.2069   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    1.2052   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -2.0530   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    0.8075   -3.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -0.5442   -4.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -2.0528   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -0.6121   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    1.3074   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    4.1071   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    2.8717   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.9737    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    0.3719    4.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    1.5585    4.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    1.5172    5.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7875    3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -2.9648    4.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -3.0993    5.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -3.2498    5.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    0.2201    6.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.3016    6.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -1.2292    7.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    3.0082    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    4.1307    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    3.8628   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 31 59  1  6
 31 16  1  0
 16 44  1  6
 20 22  1  0
 28 22  2  0
 28 17  1  0
 20 19  2  0
  7  8  1  0
 16 15  1  0
  9 10  1  0
 15 14  1  0
 10 42  1  0
 13 31  1  0
 10 11  2  0
  6  5  1  0
 19 18  1  0
  5  4  1  0
 13 14  1  0
  4  2  2  3
 14  6  2  0
  2  1  1  0
 18 17  2  0
  2  3  1  0
  7  9  2  0
 22 23  1  0
 28 29  1  0
 23 24  1  0
  9 12  1  0
 24 25  2  3
 12 13  2  0
 25 26  1  0
  7  6  1  0
 25 27  1  0
 17 16  1  0
 20 21  1  0
 19 46  1  0
 18 45  1  0
 30 57  1  0
 30 58  1  0
 12 43  1  0
  8 41  1  0
  5 39  1  0
  5 40  1  0
  4 38  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 21 47  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      -2.824  -2.034  -1.428  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -0.908  -2.124  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.902   0.361  -2.231  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.849  -1.080  -2.583  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.029  -0.095  -3.310  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.247   0.287  -2.508  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.417  -0.491  -2.509  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.437  -1.611  -3.303  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.531  -0.130  -1.718  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.761  -0.946  -1.714  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.855  -1.954  -2.408  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.501   1.016  -0.915  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.342   1.772  -0.911  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.246   1.408  -1.687  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.185   2.274  -1.555  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.509   3.076  -0.389  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.262   2.574   0.811  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.662   2.533   0.764  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.386   2.024   1.838  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.718   1.547   2.961  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.506   1.020   3.946  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.319   1.604   3.060  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.403   1.122   4.301  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.541  -0.378   4.332  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.161  -1.236   5.301  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.379  -2.719   5.131  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.481  -0.857   6.607  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.398   2.131   1.967  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.767   2.147   2.066  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.404   3.140   1.261  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.029   3.047  -0.204  0.00  0.00           C+0
HETATM   32  H   UNK     0      -3.081  -1.744  -0.404  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.748  -2.280  -1.963  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.219  -2.945  -1.373  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.274   0.655  -1.244  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.763   0.207  -2.889  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.331   1.205  -2.621  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.376  -2.053  -2.442  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.515   0.808  -3.607  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.341  -0.544  -4.262  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.309  -2.053  -3.199  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.588  -0.612  -1.065  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.355   1.307  -0.312  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.188   4.107  -0.587  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.191   2.872  -0.124  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.471   1.974   1.789  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.975   0.372   4.439  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.407   1.559   4.362  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.121   1.517   5.176  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.016  -0.788   3.439  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.846  -2.965   4.172  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.031  -3.099   5.925  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.577  -3.250   5.181  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.591   0.220   6.743  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.480  -1.302   6.676  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.120  -1.229   7.443  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.485   3.008   1.387  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.158   4.131   1.665  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.496   3.863  -0.772  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    5    2   38                                                  
CONECT    5    6    4   39   40                                             
CONECT    6    5   14    7                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7   41                                                       
CONECT    9   10    7   12                                                  
CONECT   10    9   42   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   43                                                  
CONECT   13   31   14   12                                                  
CONECT   14   15   13    6                                                  
CONECT   15   16   14                                                       
CONECT   16   31   44   15   17                                             
CONECT   17   28   18   16                                                  
CONECT   18   19   17   45                                                  
CONECT   19   20   18   46                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   47                                                       
CONECT   22   20   28   23                                                  
CONECT   23   22   24   48   49                                             
CONECT   24   23   25   50                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   51   52   53                                             
CONECT   27   25   54   55   56                                             
CONECT   28   22   17   29                                                  
CONECT   29   30   28                                                       
CONECT   30   31   29   57   58                                             
CONECT   31   30   59   16   13                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   12                                                            
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
   -2.8242   -2.0336   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.9082   -2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    0.3606   -2.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485   -1.0801   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -0.0948   -3.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    0.2868   -2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -0.4907   -2.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -1.6114   -3.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -0.1300   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -0.9461   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547   -1.9540   -2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.0163   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.7723   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.4079   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.2741   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    3.0761   -0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2619    2.5743    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    2.5332    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    2.0244    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    1.5471    2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    1.0196    3.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    1.6041    3.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    1.1217    4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -0.3783    4.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -1.2364    5.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -2.7189    5.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.8573    6.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    2.1314    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    2.1465    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    3.1396    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    3.0475   -0.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0809   -1.7435   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475   -2.2799   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -2.9447   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    0.6547   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    0.2069   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    1.2052   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -2.0530   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    0.8075   -3.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -0.5442   -4.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -2.0528   -3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -0.6121   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    1.3074   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    4.1071   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    2.8717   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.9737    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    0.3719    4.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    1.5585    4.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    1.5172    5.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7875    3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -2.9648    4.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -3.0993    5.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -3.2498    5.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    0.2201    6.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.3016    6.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -1.2292    7.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    3.0082    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    4.1307    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    3.8628   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 31 59  1  6
 31 16  1  0
 16 44  1  6
 20 22  1  0
 28 22  2  0
 28 17  1  0
 20 19  2  0
  7  8  1  0
 16 15  1  0
  9 10  1  0
 15 14  1  0
 10 42  1  0
 13 31  1  0
 10 11  2  0
  6  5  1  0
 19 18  1  0
  5  4  1  0
 13 14  1  0
  4  2  2  3
 14  6  2  0
  2  1  1  0
 18 17  2  0
  2  3  1  0
  7  9  2  0
 22 23  1  0
 28 29  1  0
 23 24  1  0
  9 12  1  0
 24 25  2  3
 12 13  2  0
 25 26  1  0
  7  6  1  0
 25 27  1  0
 17 16  1  0
 20 21  1  0
 19 46  1  0
 18 45  1  0
 30 57  1  0
 30 58  1  0
 12 43  1  0
  8 41  1  0
  5 39  1  0
  5 40  1  0
  4 38  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 21 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₅

Average Mass

420.5050 Da

Monoisotopic Mass

420.19367 Da

IUPAC Name

(1R,10R)-5,14-dihydroxy-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-13-carbaldehyde

Traditional Name

(1R,10R)-5,14-dihydroxy-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-13-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C(OC([H])([H])[C@@]3([H])C4=C([H])C(C([H])=O)=C(O[H])C(=C4O[C@@]23[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H28O5/c1-14(2)5-7-17-22(28)10-9-19-24(17)30-13-21-20-11-16(12-27)23(29)18(8-6-15(3)4)25(20)31-26(19)21/h5-6,9-12,21,26,28-29H,7-8,13H2,1-4H3/t21-,26-/m0/s1

InChI Key

VHJMOUDDGNRSFZ-LVXARBLLSA-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	4.77	ALOGPS
logP	6.18	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.65 m³·mol⁻¹	ChemAxon
Polarizability	45.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44606521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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 C (NP0038676)

MOL for NP0038676 (erylysin C)

3D MOL for NP0038676 (erylysin C)

3D SDF for NP0038676 (erylysin C)

3D-SDF for NP0038676 (erylysin C)

PDB for NP0038676 (erylysin C)

3D PDB for NP0038676 (erylysin C)

SMILES for NP0038676 (erylysin C)

INCHI for NP0038676 (erylysin C)

Structure for NP0038676 (erylysin C)

3D Structure for NP0038676 (erylysin C)