NP-MRD: Showing NP-Card for Kuwanon A (NP0052436)

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Record Information

Version

2.0

Created at

2022-04-27 23:28:55 UTC

Updated at

2022-04-27 23:28:55 UTC

NP-MRD ID

NP0052436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kuwanon A

Description

Kuwanon A 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, kuwanon a is considered to be a flavonoid lipid molecule. Kuwanon A is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Kuwanon A has been detected, but not quantified in, fruits. Kuwanon A is found in Morus alba and Morus lhou. This could make kuwanon a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061304482D          

 31 34  0  0  0  0            999 V2000
    2.1434    3.7125    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
   -4.3848    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   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
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 22  2  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.7887   -1.7278   -1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -2.4541   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -3.8182   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -1.8615   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.4995   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    0.4661   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    0.4171   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -0.5123   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -1.2081   -2.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.0525   -2.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -2.1914   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -3.0282   -2.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -1.4886   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -0.6696   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    0.0081    0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -0.0670    1.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9574   -0.6544    2.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    1.3200    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558   -0.9428    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -1.6065   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    1.3529    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    2.2601    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    3.1891    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    4.1679    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    5.0753    3.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    4.2624    2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    3.3596    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    3.4310    0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    2.3794    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    1.4515   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    1.5161   -0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367   -1.3990   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600   -2.3786   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -0.8808   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.5131   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -3.8565    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -4.1620   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -2.4303   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.4662   -2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -0.1492   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -1.1510   -3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -2.5676   -3.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873   -3.2456   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790   -1.0475    3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    0.0878    3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -1.5211    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165    1.1866    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    1.7344    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    2.0134    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -1.0862    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713   -2.2591   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    3.1196    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    5.9334    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    5.0382    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    4.1264    1.4470 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 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  7  8  1  0
  8 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 16 19  1  0
 19 20  2  0
 20 13  1  0
 13 11  2  0
 11 12  1  0
 11 10  1  0
 10  9  2  0
 30  6  1  0
  9  8  1  0
 29 22  1  0
 13 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 23 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 12 43  1  0
 10 42  1  0
  9 41  1  0
M  END


  Mrv0541 05061304482D          

 31 34  0  0  0  0            999 V2000
    2.1434    3.7125    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
   -4.3848    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   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
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 22  2  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C2OC(C)(C)C=CC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-13(2)5-6-16-22(29)21-19(28)11-14(26)12-20(21)30-23(16)17-7-8-18(27)15-9-10-25(3,4)31-24(15)17/h5,7-12,26-28H,6H2,1-4H3

> <INCHI_KEY>
DBUNRZUFILGKHP-UHFFFAOYSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.4545

> <EXACT_MASS>
420.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.92241856828723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.218008635000001

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.604528261279652

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.607289521715609

> <JCHEM_PKA_STRONGEST_BASIC>
-4.819128454939577

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
120.86599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kuwanon A

> <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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.185   3.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.195   5.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    6   13                                                       
CONECT    6    5   16                                                       
CONECT    7    8   17                                                       
CONECT    8    7   18                                                       
CONECT    9   10   15                                                       
CONECT   10    9   25                                                       
CONECT   11   14   19                                                       
CONECT   12   14   20                                                       
CONECT   13    1    2    5                                                  
CONECT   14   11   12   26                                                  
CONECT   15    9   18   24                                                  
CONECT   16    6   22   23                                                  
CONECT   17    7   23   24                                                  
CONECT   18    8   15   27                                                  
CONECT   19   11   21   28                                                  
CONECT   20   12   21   30                                                  
CONECT   21   19   20   22                                                  
CONECT   22   16   21   29                                                  
CONECT   23   16   17   30                                                  
CONECT   24   15   17   31                                                  
CONECT   25    3    4   10   31                                             
CONECT   26   14                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   22                                                            
CONECT   30   20   23                                                       
CONECT   31   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₂₅H₂₄O₆

Average Mass

420.4545 Da

Monoisotopic Mass

420.15729 Da

IUPAC Name

5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

kuwanon A

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C2OC(C)(C)C=CC2=C(O)C=C1

InChI Identifier

InChI=1S/C25H24O6/c1-13(2)5-6-16-22(29)21-19(28)11-14(26)12-20(21)30-23(16)17-7-8-18(27)15-9-10-25(3,4)31-24(15)17/h5,7-12,26-28H,6H2,1-4H3

InChI Key

DBUNRZUFILGKHP-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
Morus alba	Plant	KNApSAcK
Morus lhou	LOTUS Database	35616633

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
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110918 )

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	4.93	ALOGPS
logP	5.22	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.87 m³·mol⁻¹	ChemAxon
Polarizability	44.92 Å³	ChemAxon
Number of Rings	4	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

HMDB0029505

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000640

KNApSAcK ID

C00004057

Chemspider ID

24843910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258296

PDB ID

Not Available

ChEBI ID

1242612

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kuwanon A (NP0052436)

MOL for NP0052436 (Kuwanon A)

3D MOL for NP0052436 (Kuwanon A)

3D SDF for NP0052436 (Kuwanon A)

3D-SDF for NP0052436 (Kuwanon A)

PDB for NP0052436 (Kuwanon A)

3D PDB for NP0052436 (Kuwanon A)

SMILES for NP0052436 (Kuwanon A)

INCHI for NP0052436 (Kuwanon A)

Structure for NP0052436 (Kuwanon A)

3D Structure for NP0052436 (Kuwanon A)