NP-MRD: Showing NP-Card for 5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one (NP0237530)

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Record Information

Version

2.0

Created at

2022-09-06 20:41:57 UTC

Updated at

2022-09-06 20:41:57 UTC

NP-MRD ID

NP0237530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one

Description

Interruptin B belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one is found in Cyclosorus interruptus. 5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one was first documented in 2016 (PMID: 26781331). Based on a literature review very few articles have been published on Interruptin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222412D          

 30 33  0  0  0  0            999 V2000
    0.0000   -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
    0.7145   -0.4125    0.0000 C   0  0  0  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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -1.4289    0.8250    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
   -2.1434    2.0625    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
   -0.7145    2.0625    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 O   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
    4.2868   -0.0000    0.0000 O   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.8579   -4.1250    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
    2.1434   -2.8875    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 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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.8927    2.8323    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    1.4417    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.1199    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    2.1269   -0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.1885   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -0.5812   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -1.8299   -1.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.2768   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -0.2266   -3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    0.5523   -4.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827   -0.0816   -5.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    0.5826   -5.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567    1.9463   -5.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    2.6087   -4.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    1.9009   -4.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -1.1830    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -2.4327   -0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -3.4236    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581   -4.6245    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -3.2000    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.8881    1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -1.5732    3.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -1.2896    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -1.0045    3.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061   -1.0204    5.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728   -1.3009    5.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -1.5791    4.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.8560    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    0.4459    1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    0.6625    2.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    3.2917    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    3.4685    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    2.8129    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    3.0641   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148    1.3412   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -1.3151   -3.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -1.1718   -5.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980    0.0811   -6.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    2.4911   -6.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    3.6745   -4.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    2.4817   -3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -3.9702    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -1.2758    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -0.7818    3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373   -0.8014    6.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -1.3106    6.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -1.7962    4.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    1.5028    3.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  2  0
 29 30  1  0
 29  2  1  0
 15 10  1  0
 28 16  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 20 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 30 48  1  0
M  END


  Mrv1652309062222412D          

 30 33  0  0  0  0            999 V2000
    0.0000   -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
    0.7145   -0.4125    0.0000 C   0  0  0  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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -1.4289    0.8250    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
   -2.1434    2.0625    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
   -0.7145    2.0625    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 O   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
    4.2868   -0.0000    0.0000 O   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.8579   -4.1250    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
    2.1434   -2.8875    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 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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)C(C(=O)\C=C\C2=CC=CC=C2)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H18O5/c1-15-23(28)21-18(17-10-6-3-7-11-17)14-20(27)30-25(21)22(24(15)29)19(26)13-12-16-8-4-2-5-9-16/h2-14,28-29H,1H3/b13-12+

> <INCHI_KEY>
UNHKDNPFEKYKRG-OUKQBFOZSA-N

> <FORMULA>
C25H18O5

> <MOLECULAR_WEIGHT>
398.414

> <EXACT_MASS>
398.11542368

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.373341890864765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-6-methyl-4-phenyl-8-[(2E)-3-phenylprop-2-enoyl]-2H-chromen-2-one

> <JCHEM_LOGP>
5.689928432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.121628148093717

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.912676080814049

> <JCHEM_PKA_STRONGEST_BASIC>
-6.88297794941755

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
124.92330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-6-methyl-4-phenyl-8-[(2E)-3-phenylprop-2-enoyl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    5   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   21   16   29                                                  
CONECT   29   28    2   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₁₈O₅

Average Mass

398.4140 Da

Monoisotopic Mass

398.11542 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C(O)C(C(=O)\C=C\C2=CC=CC=C2)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O

InChI Identifier

InChI=1S/C25H18O5/c1-15-23(28)21-18(17-10-6-3-7-11-17)14-20(27)30-25(21)22(24(15)29)19(26)13-12-16-8-4-2-5-9-16/h2-14,28-29H,1H3/b13-12+

InChI Key

UNHKDNPFEKYKRG-OUKQBFOZSA-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
Cyclosorus interruptus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
4-phenylcoumarin
2'-hydroxychalcone
Neoflavonoid skeleton
7-hydroxycoumarin
Cinnamic acid or derivatives
Hydroxycoumarin
Coumarin
Benzopyran
1-benzopyran
Aryl ketone
Styrene
Phenol
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Acryloyl-group
Alpha,beta-unsaturated ketone
Vinylogous acid
Heteroaromatic compound
Enone
Lactone
Ketone
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
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

8176496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10000915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kaewsuwan S, Plubrukarn A, Utsintong M, Kim SH, Jeong JH, Cho JG, Park SG, Sung JH: Interruptin B induces brown adipocyte differentiation and glucose consumption in adipose-derived stem cells. Mol Med Rep. 2016 Mar;13(3):2078-86. doi: 10.3892/mmr.2016.4758. Epub 2016 Jan 12. [PubMed:26781331 ]
LOTUS database [Link]

Showing NP-Card for 5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one (NP0237530)

MOL for NP0237530 (5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one)

3D MOL for NP0237530 (5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one)

3D SDF for NP0237530 (5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one)

3D-SDF for NP0237530 (5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one)

PDB for NP0237530 (5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one)

3D PDB for NP0237530 (5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one)

SMILES for NP0237530 (5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one)

INCHI for NP0237530 (5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one)

Structure for NP0237530 (5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one)

3D Structure for NP0237530 (5,7-dihydroxy-6-methyl-4-phenyl-8-[(2e)-3-phenylprop-2-enoyl]chromen-2-one)