NP-MRD: Showing NP-Card for 4-Hydroxyisocordoin (NP0075004)

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Record Information

Version

2.0

Created at

2022-04-28 20:19:29 UTC

Updated at

2022-04-28 20:19:29 UTC

NP-MRD ID

NP0075004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-Hydroxyisocordoin

Description

Isobavachalcone belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, isobavachalcone is considered to be a flavonoid. Isobavachalcone 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. 4-Hydroxyisocordoin is found in Angelica keiskei, Anthyllis hermanniae, Artocarpus altilis, Brosimum acutifolium , Broussonetia papyrifera, Cullen corylifolium, Erythrina burttii, Erythrina fusca, Glycyrrhiza uralensis, Hypericum geminiflorum, Lespedeza cyrtobotrya, Maclura tinctoria, Morus alba, Morus cathayana and Sophora prostrata. 4-Hydroxyisocordoin was first documented in 2021 (PMID: 35011662). Based on a literature review a small amount of articles have been published on isobavachalcone (PMID: 35323743) (PMID: 35206019) (PMID: 35101544) (PMID: 34964142).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -5.9940   -0.5251    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9747   -0.1385   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2226    0.4111   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -0.2827   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.8089   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -0.0143   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    1.3365   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    2.1696   -0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    1.9200   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    1.1701   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.1966   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -0.9028    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -2.1542    0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -0.2315    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -0.9480    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -0.4329    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -1.3093    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698   -0.8646    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.4698    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9624    0.9396    0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    1.3671    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    0.8930    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -0.7818   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -2.1258    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9914   -0.2829    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973   -1.5687    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    0.1810    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1291    0.0185   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2372    0.3036   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1771    1.5226   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    0.0187   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.7631   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -1.1677    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    2.0313   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    2.9989   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    1.6704   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.8145   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -2.0379    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896   -2.3817    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -1.5379    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538    1.0377   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720    2.4146    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    1.6275    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -2.8592    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  2  0
 23 24  1  0
 23  6  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
M  END


  Mrv1652304282222192D          

 24 25  0  0  0  0            999 V2000
    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
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   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
    2.1434   -1.2375    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
    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 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
    5.0013    1.2375    0.0000 C   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
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+

> <INCHI_KEY>
DUWPGRAKHMEPCM-IZZDOVSWSA-N

> <FORMULA>
C20H20O4

> <MOLECULAR_WEIGHT>
324.376

> <EXACT_MASS>
324.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.78356825277602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
5.358196343333335

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440948687877594

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.926428873392883

> <JCHEM_PKA_STRONGEST_BASIC>
-6.352946988056563

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
97.0625

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobavachalcone

> <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       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3   13                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
CONECT   14    1   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone	ChEBI

Chemical Formula

C₂₀H₂₀O₄

Average Mass

324.3760 Da

Monoisotopic Mass

324.13616 Da

IUPAC Name

(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

isobavachalcone

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+

InChI Key

DUWPGRAKHMEPCM-IZZDOVSWSA-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
Angelica keiskei	LOTUS Database	35616633
Anthyllis hermanniae	LOTUS Database	35616633
Artocarpus altilis	LOTUS Database	35616633
Brosimum acutifolium	Plant	KNApSAcK
Broussonetia papyrifera	LOTUS Database	35616633
Cullen corylifolium	LOTUS Database	35616633
Erythrina burttii	LOTUS Database	35616633
Erythrina fusca	LOTUS Database	35616633
Glycyrrhiza uralensis	LOTUS Database	35616633
Hypericum geminiflorum	LOTUS Database	35616633
Lespedeza cyrtobotrya	LOTUS Database	35616633
Maclura tinctoria	LOTUS Database	35616633
Morus alba	LOTUS Database	35616633
Morus cathayana	LOTUS Database	35616633
Sophora prostrata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Benzoyl
Aryl ketone
Resorcinol
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

polyphenol (CHEBI:28106 )
chalcones (CHEBI:28106 )
chalcones (C08648 )
Chalcones and dihydrochalcones (C08648 )
Chalcones and dihydrochalcones (LMPK12120039 )

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	3.91	ALOGPS
logP	5.36	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.93	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.06 m³·mol⁻¹	ChemAxon
Polarizability	35.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

C00002381

Chemspider ID

4444667

KEGG Compound ID

C08648

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281255

PDB ID

Not Available

ChEBI ID

28106

Good Scents ID

Not Available

References

General References

Assis LR, Theodoro RDS, Costa MBS, Nascentes JAS, Rocha MDD, Bessa MAS, Menezes RP, Dilarri G, Hypolito GB, Santos VRD, Duque C, Ferreira H, Martins CHG, Regasini LO: Antibacterial Activity of Isobavachalcone (IBC) Is Associated with Membrane Disruption. Membranes (Basel). 2022 Feb 25;12(3). pii: membranes12030269. doi: 10.3390/membranes12030269. [PubMed:35323743 ]
Xiao Y, Lee IS: Effects of Microbial Transformation on the Biological Activities of Prenylated Chalcones from Angelica keiskei. Foods. 2022 Feb 14;11(4). pii: foods11040543. doi: 10.3390/foods11040543. [PubMed:35206019 ]
Li Y, Yan D, Jin J, Tan B, Chen X, Zou B, Song G, Weng F, Liu C, Qiu F: Clarify the potential cholestatic hepatotoxicity components from Chinese Herb Medicine and metabolism's role via hBSEP vesicles and S9/hBSEP vesicles. Toxicol In Vitro. 2022 Apr;80:105324. doi: 10.1016/j.tiv.2022.105324. Epub 2022 Jan 29. [PubMed:35101544 ]
Maglioni S, Arsalan N, Hamacher A, Afshar S, Schiavi A, Beller M, Ventura N: High-Content C. elegans Screen Identifies Natural Compounds Impacting Mitochondria-Lipid Homeostasis and Promoting Healthspan. Cells. 2021 Dec 29;11(1). pii: cells11010100. doi: 10.3390/cells11010100. [PubMed:35011662 ]
Shin S, Park J, Lee YE, Ko H, Youn HS: Isobavachalcone suppresses the TRIF-dependent signaling pathway of Toll-like receptors. Arch Pharm (Weinheim). 2022 Mar;355(3):e2100404. doi: 10.1002/ardp.202100404. Epub 2021 Dec 29. [PubMed:34964142 ]

Showing NP-Card for 4-Hydroxyisocordoin (NP0075004)

MOL for NP0075004 (4-Hydroxyisocordoin)

3D MOL for NP0075004 (4-Hydroxyisocordoin)

3D SDF for NP0075004 (4-Hydroxyisocordoin)

3D-SDF for NP0075004 (4-Hydroxyisocordoin)

PDB for NP0075004 (4-Hydroxyisocordoin)

3D PDB for NP0075004 (4-Hydroxyisocordoin)

SMILES for NP0075004 (4-Hydroxyisocordoin)

INCHI for NP0075004 (4-Hydroxyisocordoin)

Structure for NP0075004 (4-Hydroxyisocordoin)

3D Structure for NP0075004 (4-Hydroxyisocordoin)