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Showing NP-Card for Isochamaejasmin (NP0050587)

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Record Information
Version2.0
Created at2022-04-27 21:58:09 UTC
Updated at2022-04-27 21:58:09 UTC
NP-MRD IDNP0050587
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsochamaejasmin
DescriptionIsochamaejasmin belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Thus, isochamaejasmin is considered to be a flavonoid. Isochamaejasmin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Isochamaejasmin is found in Brackenridgea zanguebarica, Ormocarpum kirkii, Stellera chamaejasme and Wikstroemia sikokiana. Isochamaejasmin was first documented in 2015 (PMID: 26412425). Based on a literature review a small amount of articles have been published on isochamaejasmin (PMID: 33357557) (PMID: 32815281) (PMID: 29328498) (PMID: 29235122).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050587 (Isochamaejasmin)


  Mrv1652304272223582D          

 40 45  0  0  1  0            999 V2000
   -1.4320    3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    3.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.2853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8407    0.9498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1733    1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    1.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    0.1961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5051   -0.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7907   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -2.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    4.7166    0.0000 O   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  1  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  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 12 17  1  6  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 13 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
  8 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
  3 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
Download

3D MOL for NP0050587 (Isochamaejasmin)

Download
3D SDF for NP0050587 (Isochamaejasmin)

  Mrv1652304272223582D          

 40 45  0  0  1  0            999 V2000
   -1.4320    3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    3.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.2853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8407    0.9498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1733    1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    1.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    0.1961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5051   -0.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7907   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -2.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    4.7166    0.0000 O   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  1  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  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 12 17  1  6  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 13 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
  8 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
  3 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1[C@H]1[C@@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-

> <INCHI_KEY>
RNQBLQALVMHBKH-SQYWJIFTSA-N

> <FORMULA>
C30H22O10

> <MOLECULAR_WEIGHT>
542.496

> <EXACT_MASS>
542.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.36516878135029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.403325424666667

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.10429997917402

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.539643703555772

> <JCHEM_PKA_STRONGEST_BASIC>
-5.063540984738151

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
140.72440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isochamaejasmin

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050587 (Isochamaejasmin)
Download
PDB for NP0050587 (Isochamaejasmin)
HEADER    PROTEIN                                 27-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-22         0                                  
HETATM    1  C   UNK     0      -2.673   7.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.266   6.646   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.105   5.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.351   4.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.758   4.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.919   6.368   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.004   3.931   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.843   2.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.436   1.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.190   2.678   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.783   2.052   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.810   0.366   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.810  -1.174   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.476  -1.944   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.142  -1.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.142   0.366   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.476   1.136   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.011   1.612   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.191   1.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.525   0.366   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.525  -1.174   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.191  -1.944   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.859  -1.944   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.191   2.676   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.143  -1.944   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.143  -3.484   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.477  -4.254   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.811  -3.484   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.811  -1.944   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.477  -1.174   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.144  -4.254   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.089   1.494   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.928  -0.038   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.174  -0.943   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.580  -0.316   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.741   1.215   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.496   2.120   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.826  -1.222   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.302   4.488   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.834   8.804   0.000  0.00  0.00           O+0
CONECT    1    2    6   40                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   15                                                       
CONECT   23   21                                                            
CONECT   24   19                                                            
CONECT   25   13   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32    8   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35                                                            
CONECT   39    3                                                            
CONECT   40    1                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

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3D PDB for NP0050587 (Isochamaejasmin)
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SMILES for NP0050587 (Isochamaejasmin)
OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1[C@H]1[C@@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1
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INCHI for NP0050587 (Isochamaejasmin)
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-
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View in JSmol
Synonyms
ValueSource
3,3''-BinaringeninChEBI
Chemical FormulaC30H22O10
Average Mass542.4960 Da
Monoisotopic Mass542.12130 Da
IUPAC Name(2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Nameisochamaejasmin
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1[C@H]1[C@@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-
InChI KeyRNQBLQALVMHBKH-SQYWJIFTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brackenridgea zanguebaricaLOTUS Database
Ormocarpum kirkiiLOTUS Database
Stellera chamaejasmePlant
Wikstroemia sikokianaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassBiflavonoids and polyflavonoids  
Direct ParentBiflavonoids and polyflavonoids  
Alternative Parents
Substituents
  • Bi- and polyflavonoid skeleton
    • 

  • Flavanone
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavan
    • 

  • Chromone
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Vinylogous acid
    • 

  • Ketone
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.27ALOGPS
logP5.4ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.54ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity140.72 m³·mol⁻¹ChemAxon
Polarizability53.37 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00000972  
Chemspider ID346018  
KEGG Compound IDC09758  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound390361  
PDB IDNot Available
ChEBI ID5994  
Good Scents IDNot Available
References
General References
  1. Ren Y, Li Q, Lu L, Jin H, Tao K, Hou T: Toxicity and physiological actions of biflavones on potassium current in insect neuronal cells. Pestic Biochem Physiol. 2021 Jan;171:104735. doi: 10.1016/j.pestbp.2020.104735. Epub 2020 Oct 16. [PubMed:33357557  ] 
  2. Ren Y, Li Q, Lu L, Jin H, Tao K, Hou T: Isochamaejasmin induces toxic effects on Helicoverpa zea via DNA damage and mitochondria-associated apoptosis. Pest Manag Sci. 2021 Jan;77(1):557-567. doi: 10.1002/ps.6055. Epub 2020 Sep 19. [PubMed:32815281  ] 
  3. Li YQ, Li CJ, Lv L, Cao QQ, Qian X, Li SW, Wang H, Zhao L: A UPLC-MS/MS method for simultaneous determination of five flavonoids from Stellera chamaejasme L. in rat plasma and its application to a pharmacokinetic study. Biomed Chromatogr. 2018 Jun;32(6):e4189. doi: 10.1002/bmc.4189. Epub 2018 Feb 12. [PubMed:29328498  ] 
  4. Wang L, Yang W, Wu S, Wang S, Kang C, Ma X, Li Y, Li C: Simultaneous determination of isochamaejasmin, neochamaejasmin A and aphnoretinin rat plasma by UPLC-MS/MS and its application to a pharmacokinetic study of Stellera chamaejasme L. extract. Biomed Chromatogr. 2018 May;32(5):e4162. doi: 10.1002/bmc.4162. Epub 2018 Jan 5. [PubMed:29235122  ] 
  5. Zhang SD, Shan L, Li W, Li HL, Zhang WD: Isochamaejasmin induces apoptosis in leukemia cells through inhibiting Bcl-2 family proteins. Chin J Nat Med. 2015 Sep;13(9):660-6. doi: 10.1016/S1875-5364(15)30063-7. [PubMed:26412425  ]