NP-MRD: Showing NP-Card for Eurycomalin A (NP0139976)

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Record Information

Version

2.0

Created at

2022-06-29 20:19:17 UTC

Updated at

2022-06-29 20:19:17 UTC

NP-MRD ID

NP0139976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eurycomalin A

Description

Eurycomalin A belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Eurycomalin A is found in Eurycoma longifolia. Based on a literature review very few articles have been published on Eurycomalin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222192D          

 30 33  0  0  1  0            999 V2000
    6.5004    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7780    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.2479   -0.0277   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    0.6323    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112    1.2445    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    0.7620    1.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8338    2.1979    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    2.3414    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    3.4365    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    3.3248    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    4.5323   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.4112   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    5.7315    0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    2.1026   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    0.9694   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -0.3136   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -0.4550   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -1.6490   -2.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -1.7616   -4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -2.8450   -4.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270   -0.6889   -5.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -2.6864   -1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -2.5723   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -1.3638   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -1.5451    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -2.6700    1.7212 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8962   -2.2825    2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -0.9962    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -3.2546    2.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -3.5711    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    1.1369    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.1819    0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.1200   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -0.4920   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433    0.9089   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    2.3531    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318    0.9697    1.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737    0.1868    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    2.3988    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    2.9165    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    4.3765    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    6.2666   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    1.9994   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    0.4088   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.2014   -4.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689   -3.6322   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -3.1477    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -0.6790    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -0.2548    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   -2.7962    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -4.1234    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -3.6643    3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -4.1255    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -4.2738    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 29  2  0
 29 30  1  0
 29 13  1  0
 13 12  2  0
 12  8  1  0
  8  7  2  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 28  1  0
 24 25  1  0
 25 27  1  0
 25 26  2  3
 16 17  1  0
 17 19  1  0
 17 18  2  0
 30  4  1  0
 22 14  1  0
  7  6  1  0
 28 21  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  1 31  1  0
  1 32  1  0
  4 36  1  1
  5 37  1  0
  5 38  1  0
 12 41  1  0
  7 39  1  0
 11 40  1  0
 15 42  1  0
 20 44  1  0
 24 45  1  1
 28 51  1  0
 28 52  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 26 46  1  0
 26 47  1  0
 19 43  1  0
M  END


  Mrv1652306292222192D          

 30 33  0  0  1  0            999 V2000
    6.5004    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7780    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1CC2=C(O1)C(=CC(=C2)C(O)=O)C1=CC(=CC2=C1O[C@@H](C2)C(C)=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O6/c1-11(2)19-9-13-5-15(23(25)26)7-17(21(13)29-19)18-8-16(24(27)28)6-14-10-20(12(3)4)30-22(14)18/h5-8,19-20H,1,3,9-10H2,2,4H3,(H,25,26)(H,27,28)/t19-,20-/m0/s1

> <INCHI_KEY>
XEDPIBGELAXEOZ-PMACEKPBSA-N

> <FORMULA>
C24H22O6

> <MOLECULAR_WEIGHT>
406.434

> <EXACT_MASS>
406.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.26298025603661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-7-[(2S)-5-carboxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.768827805333332

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.567710993751548

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.965237859111107

> <JCHEM_PKA_STRONGEST_BASIC>
-4.62550468084331

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
111.48199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-[(2S)-5-carboxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      12.134   6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.364   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.134   4.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.824   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.919   6.636   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.919   4.144   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.453   8.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.120   6.160   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.122  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   20                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   18   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₂O₆

Average Mass

406.4340 Da

Monoisotopic Mass

406.14164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1CC2=C(O1)C(=CC(=C2)C(O)=O)C1=CC(=CC2=C1O[C@@H](C2)C(C)=C)C(O)=O

InChI Identifier

InChI=1S/C24H22O6/c1-11(2)19-9-13-5-15(23(25)26)7-17(21(13)29-19)18-8-16(24(27)28)6-14-10-20(12(3)4)30-22(14)18/h5-8,19-20H,1,3,9-10H2,2,4H3,(H,25,26)(H,27,28)/t19-,20-/m0/s1

InChI Key

XEDPIBGELAXEOZ-PMACEKPBSA-N

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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Eurycoma longifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

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

57256979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004690

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Eurycomalin A (NP0139976)

MOL for NP0139976 (Eurycomalin A)

3D MOL for NP0139976 (Eurycomalin A)

3D SDF for NP0139976 (Eurycomalin A)

3D-SDF for NP0139976 (Eurycomalin A)

PDB for NP0139976 (Eurycomalin A)

3D PDB for NP0139976 (Eurycomalin A)

SMILES for NP0139976 (Eurycomalin A)

INCHI for NP0139976 (Eurycomalin A)

Structure for NP0139976 (Eurycomalin A)

3D Structure for NP0139976 (Eurycomalin A)