NP-MRD: Showing NP-Card for 3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one (NP0060159)

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Record Information

Version

2.0

Created at

2022-04-28 05:15:35 UTC

Updated at

2022-04-28 05:15:35 UTC

NP-MRD ID

NP0060159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one

Description

Tambulin 3,5-diacetate belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. 3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one is found in Zanthoxylum integrifoliolum. Tambulin 3,5-diacetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520082D          

 31 33  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
   -2.1434   -2.8875    0.0000 O   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   -1.6500    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
   -0.7145    1.2375    0.0000 O   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    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 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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724   -1.2375    0.0000 C   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
    4.2868   -2.4750    0.0000 C   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
    2.8579   -2.4750    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    7.0774   -1.8849   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -0.6591   -0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -0.4001   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    0.7892   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    1.0509   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    0.1216   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.2803   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -0.8047    0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -0.8024    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -2.0038    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -3.1235    0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -4.0434   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231   -2.0050    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -3.2100    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187   -3.2393    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.8413    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1628    0.3512    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    1.5225    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    1.8090   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    3.0372   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    0.9850   -1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    0.3493    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    1.5132   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    2.5986   -0.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    1.4327   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    2.6084   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    3.6346    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    4.9008   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    3.4479    1.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -1.0916   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -1.3551   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -2.2034    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681   -1.8468   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -2.6526   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    1.5698   -1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    1.9853   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -3.6791   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -5.0613    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -4.1495   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659   -4.2442    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -2.4818    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -2.9380    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057   -0.8685    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    3.9334   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419    3.1432   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    2.8604   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    5.7502    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    5.0485   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    5.0151    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -1.8608    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -2.2879    0.1552 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  2  0
  6 30  1  0
 30 31  2  0
  6  7  1  0
  7 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 16  1  0
 16 13  2  0
 13 14  1  0
 14 15  1  0
 13 10  1  0
 10 11  1  0
 11 12  1  0
 10  9  2  0
  9  8  1  0
 31  3  1  0
  8  7  1  0
  9 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 30 50  1  0
 31 51  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 16 43  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
M  END


  Mrv1533004171520082D          

 31 33  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
   -2.1434   -2.8875    0.0000 O   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   -1.6500    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
   -0.7145    1.2375    0.0000 O   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    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 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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724   -1.2375    0.0000 C   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
    4.2868   -2.4750    0.0000 C   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
    2.8579   -2.4750    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC(C)=O)C(=O)C2=C(OC(C)=O)C=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3

> <INCHI_KEY>
AMJOOTWKPBPRPW-UHFFFAOYSA-N

> <FORMULA>
C22H20O9

> <MOLECULAR_WEIGHT>
428.393

> <EXACT_MASS>
428.110732224

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.164263965580474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yl acetate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
1.7656342239999998

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.394823517782897

> <JCHEM_POLAR_SURFACE_AREA>
106.59000000000002

> <JCHEM_REFRACTIVITY>
108.6121

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diacetyltambulin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   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  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   31                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   17   31                                                  
CONECT   31   30    9                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
Tambulin 3,5-diacetic acid	Generator

Chemical Formula

C₂₂H₂₀O₉

Average Mass

428.3930 Da

Monoisotopic Mass

428.11073 Da

IUPAC Name

5-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yl acetate

Traditional Name

3,5-diacetyltambulin

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(OC(C)=O)C(=O)C2=C(OC(C)=O)C=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3

InChI Key

AMJOOTWKPBPRPW-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
Zanthoxylum integrifoliolum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Phenol ether
Methoxybenzene
Anisole
Phenoxy compound
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113173 )

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	3.04	ALOGPS
logP	1.77	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.61 m³·mol⁻¹	ChemAxon
Polarizability	43.16 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316626

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one (NP0060159)

MOL for NP0060159 (3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one)

3D MOL for NP0060159 (3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one)

3D SDF for NP0060159 (3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one)

3D-SDF for NP0060159 (3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one)

PDB for NP0060159 (3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one)

3D PDB for NP0060159 (3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one)

SMILES for NP0060159 (3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one)

INCHI for NP0060159 (3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one)

Structure for NP0060159 (3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one)

3D Structure for NP0060159 (3,5-Bis(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one)