NP-MRD: Showing NP-Card for Isorhynchospermin (NP0053348)

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Record Information

Version

2.0

Created at

2022-04-28 00:01:47 UTC

Updated at

2022-04-28 00:01:47 UTC

NP-MRD ID

NP0053348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isorhynchospermin

Description

Isorhynchospermin belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Thus, isorhynchospermin is considered to be a flavonoid. Isorhynchospermin is found in Paracalyx scariosa. Based on a literature review very few articles have been published on Isorhynchospermin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202012D          

 29 31  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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 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   -3.7125    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
   -1.4289    0.0000    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  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
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  1  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
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    8.4107    1.0101    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684    0.1134    1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    0.2481    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    1.2688    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.4047   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.5544    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    0.6123   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -0.3283   -0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.3836   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -1.4068    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.4887   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -2.5071    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -3.4652    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -0.5384   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -0.5904   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    0.4764   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741    0.2753    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573    1.3770    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   -1.1011    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.5059   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    1.4071   -2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    0.5753   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.5689   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    2.4628   -2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    1.5650   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    2.5645   -1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -0.4877    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -0.6336    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -1.6633    2.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3535    0.6454    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    1.0478    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2221    2.0351    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    1.9749   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    2.2242   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -2.1434    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -3.8909    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   -3.0032    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -4.3162    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -1.5871   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -0.3860   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267    1.5237   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210    1.5392    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121    2.3274    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226    1.0988    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7094   -1.4332   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613   -1.7960    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1628   -1.1223    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    2.1787   -2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    3.2558   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -1.1974    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -2.3711    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
  6  7  1  0
  7 25  2  0
 25 26  1  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 20  2  0
 20 21  1  0
 20 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 11  2  0
 11 12  1  0
 12 13  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
 28  3  1  0
  8  7  1  0
  9 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 27 50  1  0
 29 51  1  0
 26 49  1  0
 21 48  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 10 35  1  0
M  END


  Mrv1652304282202012D          

 29 31  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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 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   -3.7125    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
   -1.4289    0.0000    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  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
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  1  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
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(O)C(CC=C(C)C)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O7/c1-11(2)5-7-13-16(28-4)10-17-18(19(13)24)20(25)21(26)22(29-17)12-6-8-15(27-3)14(23)9-12/h5-6,8-10,23-24,26H,7H2,1-4H3

> <INCHI_KEY>
VADQDPHFUHJWBE-UHFFFAOYSA-N

> <FORMULA>
C22H22O7

> <MOLECULAR_WEIGHT>
398.411

> <EXACT_MASS>
398.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96011201690642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.176654575333333

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.156076445969466

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.971762656802711

> <JCHEM_PKA_STRONGEST_BASIC>
-3.803964161908808

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
110.06960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isorhynchospermin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -5.390   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      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22    3                                                            
CONECT   23    2   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    1   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₇

Average Mass

398.4110 Da

Monoisotopic Mass

398.13655 Da

IUPAC Name

3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

isorhynchospermin

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(O)C(CC=C(C)C)=C(OC)C=C2O1

InChI Identifier

InChI=1S/C22H22O7/c1-11(2)5-7-13-16(28-4)10-17-18(19(13)24)20(25)21(26)22(29-17)12-6-8-15(27-3)14(23)9-12/h5-6,8-10,23-24,26H,7H2,1-4H3

InChI Key

VADQDPHFUHJWBE-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paracalyx scariosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

6-prenylated flavone
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
3-hydroxyflavone
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112651 )

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	3.61	ALOGPS
logP	4.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.97	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.07 m³·mol⁻¹	ChemAxon
Polarizability	41.96 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00005115

Chemspider ID

24845318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44259626

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isorhynchospermin (NP0053348)

MOL for NP0053348 (Isorhynchospermin)

3D MOL for NP0053348 (Isorhynchospermin)

3D SDF for NP0053348 (Isorhynchospermin)

3D-SDF for NP0053348 (Isorhynchospermin)

PDB for NP0053348 (Isorhynchospermin)

3D PDB for NP0053348 (Isorhynchospermin)

SMILES for NP0053348 (Isorhynchospermin)

INCHI for NP0053348 (Isorhynchospermin)

Structure for NP0053348 (Isorhynchospermin)

3D Structure for NP0053348 (Isorhynchospermin)