NP-MRD: Showing NP-Card for 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one (NP0141414)

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Record Information

Version

2.0

Created at

2022-09-01 19:44:11 UTC

Updated at

2022-09-01 19:44:12 UTC

NP-MRD ID

NP0141414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one

Description

5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone 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. Thus, 5,3'-dihydroxy-7,8,4'-trimethoxyflavanone is considered to be a flavonoid lipid molecule. 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one is found in Vitex negundo. 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121520502D          

 25 27  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   -3.7125    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
    0.7145   -0.4125    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   -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
    5.0013   -1.2375    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
  8  9  1  0  0  0  0
  6 10  1  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
 14 15  2  0  0  0  0
 15 16  1  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
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -7.0089   -0.6523   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154    0.1639    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -0.1078   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334   -1.2695   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -1.4680   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -0.4780   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7057   -0.8184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0721    0.0009   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -0.1836   -2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -0.5654   -3.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    0.1260   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.4897   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    0.5966   -2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.7728   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.6886    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.9626    2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815    1.3406    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    0.3227    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    0.2353    2.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.9897    3.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    0.0316    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -0.3344    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    0.6893   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    0.8730    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    2.0776    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8477   -1.7230   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8402   -0.3397    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -0.4565   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -2.0293   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -2.3948   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -1.8007   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.5488   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    1.0616   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    0.4523   -3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    1.0587   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021    0.5076    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    1.7323    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902    2.1766    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -1.4070    3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -1.7610    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -0.8375    4.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    1.4819    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937    2.2104    0.9416 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 23  1  0
 23 24  2  0
 24 25  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 24  3  1  0
 22  7  1  0
 21 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
 23 42  1  0
 25 43  1  0
  7 31  1  6
  8 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
M  END


  Mrv0541 04121520502D          

 25 27  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   -3.7125    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
    0.7145   -0.4125    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   -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
    5.0013   -1.2375    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
  8  9  1  0  0  0  0
  6 10  1  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
 14 15  2  0  0  0  0
 15 16  1  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
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1O)C1CC(=O)C2=C(O)C=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O7/c1-22-13-5-4-9(6-10(13)19)14-7-11(20)16-12(21)8-15(23-2)17(24-3)18(16)25-14/h4-6,8,14,19,21H,7H2,1-3H3

> <INCHI_KEY>
MMTSVOIHKKKIHX-UHFFFAOYSA-N

> <FORMULA>
C18H18O7

> <MOLECULAR_WEIGHT>
346.335

> <EXACT_MASS>
346.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.08697907089948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.665659575

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.890391054896291

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.093735926349481

> <JCHEM_PKA_STRONGEST_BASIC>
-4.343376415975985

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
88.6985

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-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  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  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   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   14   25                                                  
CONECT   25   24   10                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₇

Average Mass

346.3350 Da

Monoisotopic Mass

346.10525 Da

IUPAC Name

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

Traditional Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C1CC(=O)C2=C(O)C=C(OC)C(OC)=C2O1

InChI Identifier

InChI=1S/C18H18O7/c1-22-13-5-4-9(6-10(13)19)14-7-11(20)16-12(21)8-15(23-2)17(24-3)18(16)25-14/h4-6,8,14,19,21H,7H2,1-3H3

InChI Key

MMTSVOIHKKKIHX-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Vitex negundo	LOTUS Database	35616633

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
Flavanone
3'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Chromone
Benzopyran
Methoxyphenol
Chromane
1-benzopyran
Methoxybenzene
Phenol ether
Phenoxy compound
Anisole
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140673 )

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	2.21	ALOGPS
logP	2.67	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.7 m³·mol⁻¹	ChemAxon
Polarizability	35.09 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

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

13871369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one (NP0141414)

MOL for NP0141414 (5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one)

3D MOL for NP0141414 (5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one)

3D SDF for NP0141414 (5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one)

3D-SDF for NP0141414 (5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one)

PDB for NP0141414 (5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one)

3D PDB for NP0141414 (5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one)

SMILES for NP0141414 (5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one)

INCHI for NP0141414 (5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one)

Structure for NP0141414 (5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one)

3D Structure for NP0141414 (5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-2,3-dihydro-1-benzopyran-4-one)