NP-MRD: Showing NP-Card for Integrin (NP0052417)

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Record Information

Version

2.0

Created at

2022-04-27 23:28:17 UTC

Updated at

2022-04-27 23:28:17 UTC

NP-MRD ID

NP0052417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Integrin

Description

Integrin belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position. Thus, integrin is considered to be a flavonoid lipid molecule. Integrin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In humans, integrin is involved in eptifibatide action pathway. Outside of the human body, Integrin has been detected, but not quantified in, fruits. This could make integrin a potential biomarker for the consumption of these foods. Integrin is found in Artocarpus integer . Integrin was first documented in 1992 (PMID: 1362491). Integrins are found in all animals while integrin-like receptors are found in plant cells (PMID: 18991712) (PMID: 20224428) (PMID: 10594730) (PMID: 11238733).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061304472D          

 27 29  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   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
    5.0013   -0.4125    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
    2.1434    1.2375    0.0000 C   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26  3  1  0  0  0  0
 26 13  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    6.1578   -1.9942   -2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -0.8249   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -0.8856   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -2.1251   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.2834   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -3.5653   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.1518   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -1.2724    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -2.3778    0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -0.0950    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.2522    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -0.6687   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -1.7400   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -2.7406    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -2.0158   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    1.1002    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    2.3506    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    3.3588   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    4.5432   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    4.7755    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    5.9889    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    3.7965    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    2.6158    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    1.6897    2.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    1.1786   -0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    0.1040   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    0.2257   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536   -2.5567   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811   -2.7295   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.7230   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -3.0080   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -4.3519   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.6718    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.9874    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    0.0152   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -2.6683    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -3.7829    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -2.6906    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -1.7019   -2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -1.4268   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509   -3.0890   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    3.2000   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    5.3380   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397    6.7754    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    3.9600    3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    1.8250    3.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    1.1960   -0.9734 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 16 17  1  0
 17 23  2  0
 23 24  1  0
 23 22  1  0
 22 20  2  0
 20 21  1  0
 20 19  1  0
 19 18  2  0
 27  3  1  0
 18 17  1  0
 26  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 27 47  1  0
 24 46  1  0
 22 45  1  0
 21 44  1  0
 19 43  1  0
 18 42  1  0
M  END


  Mrv0541 05061304472D          

 27 29  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   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
    5.0013   -0.4125    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
    2.1434    1.2375    0.0000 C   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26  3  1  0  0  0  0
 26 13  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(OC2=C1)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-11(2)4-6-15-20(25)19-17(24)9-13(26-3)10-18(19)27-21(15)14-7-5-12(22)8-16(14)23/h4-5,7-10,22-24H,6H2,1-3H3

> <INCHI_KEY>
CTCHDPAJHVDPRN-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.791845268210864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.159713967333333

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.649940998690314

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.993257200272205

> <JCHEM_PKA_STRONGEST_BASIC>
-4.750278525902223

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
102.93579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
integrin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   26                                                            
CONECT    4    6   11                                                       
CONECT    5    7   12                                                       
CONECT    6    4   15                                                       
CONECT    7    5   14                                                       
CONECT    8   12   16                                                       
CONECT    9   13   17                                                       
CONECT   10   13   18                                                       
CONECT   11    1    2    4                                                  
CONECT   12    5    8   22                                                  
CONECT   13    9   10   26                                                  
CONECT   14    7   16   21                                                  
CONECT   15    6   20   21                                                  
CONECT   16    8   14   23                                                  
CONECT   17    9   19   24                                                  
CONECT   18   10   19   27                                                  
CONECT   19   17   18   20                                                  
CONECT   20   15   19   25                                                  
CONECT   21   14   15   27                                                  
CONECT   22   12                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   20                                                            
CONECT   26    3   13                                                       
CONECT   27   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
2',4',5-Trihydroxy-7-methoxy-3-prenylflavone	HMDB
Integrin?	HMDB

Chemical Formula

C₂₁H₂₀O₆

Average Mass

368.3799 Da

Monoisotopic Mass

368.12599 Da

IUPAC Name

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

Traditional Name

integrin

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(OC2=C1)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O6/c1-11(2)4-6-15-20(25)19-17(24)9-13(26-3)10-18(19)27-21(15)14-7-5-12(22)8-16(14)23/h4-5,7-10,22-24H,6H2,1-3H3

InChI Key

CTCHDPAJHVDPRN-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
Artocarpus champeden	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3-prenylated flavones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110897 )

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	3.81	ALOGPS
logP	4.16	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.94 m³·mol⁻¹	ChemAxon
Polarizability	38.79 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

HMDB0029486

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000618

KNApSAcK ID

C00004031

Chemspider ID

24843901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Integrin

METLIN ID

Not Available

PubChem Compound

44258291

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cai W, Niu G, Chen X: Imaging of integrins as biomarkers for tumor angiogenesis. Curr Pharm Des. 2008;14(28):2943-73. doi: 10.2174/138161208786404308. [PubMed:18991712 ]
Suryakumar G, Kasiganesan H, Balasubramanian S, Kuppuswamy D: Lack of beta3 integrin signaling contributes to calpain-mediated myocardial cell loss in pressure-overloaded myocardium. J Cardiovasc Pharmacol. 2010 Jun;55(6):567-73. doi: 10.1097/FJC.0b013e3181d9f5d4. [PubMed:20224428 ]
Feng X, Clark RA, Galanakis D, Tonnesen MG: Fibrin and collagen differentially regulate human dermal microvascular endothelial cell integrins: stabilization of alphav/beta3 mRNA by fibrin1. J Invest Dermatol. 1999 Dec;113(6):913-9. doi: 10.1046/j.1523-1747.1999.00786.x. [PubMed:10594730 ]
Gorski A, Kardasiewicz H, Wyzgal J, Durlik M: Diminished integrin expression on granulocytes from renal allograft recipients. Arch Immunol Ther Exp (Warsz). 1992;40(1):71-4. [PubMed:1362491 ]
Gary DS, Mattson MP: Integrin signaling via the PI3-kinase-Akt pathway increases neuronal resistance to glutamate-induced apoptosis. J Neurochem. 2001 Mar;76(5):1485-96. doi: 10.1046/j.1471-4159.2001.00173.x. [PubMed:11238733 ]

Showing NP-Card for Integrin (NP0052417)

MOL for NP0052417 (Integrin)

3D MOL for NP0052417 (Integrin)

3D SDF for NP0052417 (Integrin)

3D-SDF for NP0052417 (Integrin)

PDB for NP0052417 (Integrin)

3D PDB for NP0052417 (Integrin)

SMILES for NP0052417 (Integrin)

INCHI for NP0052417 (Integrin)

Structure for NP0052417 (Integrin)

3D Structure for NP0052417 (Integrin)