NP-MRD: Showing NP-Card for 3',6-diprenyl-diprenylapigenin (NP0332428)

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Record Information

Version

1.0

Created at

2024-01-24 04:03:46 UTC

Updated at

2024-05-14 23:06:51 UTC

NP-MRD ID

NP0332428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',6-diprenyl-diprenylapigenin

Description

Gancaonin Q belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Thus, gancaonin Q is considered to be a flavonoid lipid molecule. Gancaonin Q is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Gancaonin Q has been detected, but not quantified in, herbs and spices. This could make gancaonin Q a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310422D          

 30 32  0  0  0  0            999 V2000
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    0.7145    1.2375    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
    5.7158    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    6.4302   -0.4125    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
    1.4289    0.8250    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
    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
    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
    2.1434    1.2375    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
    0.7145   -0.4125    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
    2.1434    2.0625    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
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    8.4819    0.7278    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030   -0.0974    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652   -1.2408   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    0.0937   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.1424    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    0.6048    0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    0.6095    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.1217    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    0.1190    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.6002   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    0.5677   -1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378    1.0033   -2.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.0584   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    0.0154   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.4936   -2.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999   -0.5049   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606   -0.5333   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332    0.5687   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6589    0.3597   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3477   -0.9503   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4634    1.5428   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -0.9697    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -1.4906    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -0.9135    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.4046    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -0.3585    0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.3941    2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -0.4135    2.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.0860    2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619    0.0433    2.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    1.7229    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    0.1870    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033    0.8524    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7745   -1.9878   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1538   -0.7911   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072   -1.7373    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964   -0.6075   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051    1.8327   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    1.7796    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    1.0173   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    1.0073   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975    0.5477   -3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725   -0.5864   -2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783   -1.4998   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0558    1.6007   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4521   -0.7836   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2347   -1.5056    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0330   -1.5717   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9069    2.4824   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3888    1.6153   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6891    1.3894    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   -1.5918    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360   -1.2823    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.7765    2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.8184    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -0.3352    3.7920 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
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 25  2  0
 25 26  1  0
 25 24  1  0
 24 22  2  0
 22 23  1  0
 22 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 14  2  0
 14 15  1  0
 29  6  1  0
 26  9  1  0
 14 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 10 41  1  0
 24 53  1  0
 23 52  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 15 42  1  0
M  END


  Mrv0541 05061310422D          

 30 32  0  0  0  0            999 V2000
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    0.7145    1.2375    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
    5.7158    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    6.4302   -0.4125    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
    1.4289    0.8250    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
    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
    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
    2.1434    1.2375    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
    0.7145   -0.4125    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
    2.1434    2.0625    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
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-13,26-27,29H,7,9H2,1-4H3

> <INCHI_KEY>
WGNIVAMNAWBYRO-UHFFFAOYSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.4709

> <EXACT_MASS>
406.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.12810367258968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
6.163823132333334

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.436047244460314

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.447942094824557

> <JCHEM_PKA_STRONGEST_BASIC>
-5.227070268544531

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
121.39949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin Q

> <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      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   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      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    7   14                                                       
CONECT    6    9   15                                                       
CONECT    7    5   16                                                       
CONECT    8   10   17                                                       
CONECT    9    6   18                                                       
CONECT   10    8   19                                                       
CONECT   11   16   17                                                       
CONECT   12   20   23                                                       
CONECT   13   21   22                                                       
CONECT   14    1    2    5                                                  
CONECT   15    3    4    6                                                  
CONECT   16    7   11   19                                                  
CONECT   17    8   11   22                                                  
CONECT   18    9   20   25                                                  
CONECT   19   10   16   26                                                  
CONECT   20   12   18   27                                                  
CONECT   21   13   24   28                                                  
CONECT   22   13   17   30                                                  
CONECT   23   12   24   30                                                  
CONECT   24   21   23   25                                                  
CONECT   25   18   24   29                                                  
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   25                                                            
CONECT   30   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
5,7-Dihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₂₅H₂₆O₅

Average Mass

406.4709 Da

Monoisotopic Mass

406.17802 Da

IUPAC Name

5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

gancaonin Q

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O

InChI Identifier

InChI=1S/C25H26O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-13,26-27,29H,7,9H2,1-4H3

InChI Key

WGNIVAMNAWBYRO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-24	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CD₃OD, simulated)	luis.guerrero@unige.ch	University of Geneva	Luis Quiros-Guerrero, PhD	2024-05-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
punctata		Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110409 )

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	5.06	ALOGPS
logP	6.16	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.45	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.4 m³·mol⁻¹	ChemAxon
Polarizability	46.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038875

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018321

KNApSAcK ID

C00004017

Chemspider ID

421872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

480802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Quiros-Guerrero LM, Marcourt L, Chaiwangrach N, Koval A, Ferreira Queiroz E, David B, Grondin A, Katanaev VL, Wolfender JL: Integration of Wnt-inhibitory activity and structural novelty scoring results to uncover novel bioactive natural products: new Bicyclo[3.3.1]non-3-ene-2,9-diones from the leaves of Hymenocardia punctata. Front Chem. 2024 Apr 4;12:1371982. doi: 10.3389/fchem.2024.1371982. eCollection 2024. [PubMed:38638877 ]

Showing NP-Card for 3',6-diprenyl-diprenylapigenin (NP0332428)

MOL for NP0332428 (3',6-diprenyl-diprenylapigenin)

3D MOL for NP0332428 (3',6-diprenyl-diprenylapigenin)

3D SDF for NP0332428 (3',6-diprenyl-diprenylapigenin)

3D-SDF for NP0332428 (3',6-diprenyl-diprenylapigenin)

PDB for NP0332428 (3',6-diprenyl-diprenylapigenin)

3D PDB for NP0332428 (3',6-diprenyl-diprenylapigenin)

SMILES for NP0332428 (3',6-diprenyl-diprenylapigenin)

INCHI for NP0332428 (3',6-diprenyl-diprenylapigenin)

Structure for NP0332428 (3',6-diprenyl-diprenylapigenin)

3D Structure for NP0332428 (3',6-diprenyl-diprenylapigenin)