NP-MRD: Showing NP-Card for 10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one (NP0328738)

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Record Information

Version

2.0

Created at

2022-09-12 12:29:40 UTC

Updated at

2022-09-12 12:29:41 UTC

NP-MRD ID

NP0328738

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one

Description

10-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2H,3H,9H-[1,4]dioxino[2,3-g]chromen-9-one belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). 10-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2H,3H,9H-[1,4]dioxino[2,3-g]chromen-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514052D          

 34 38  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145   -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
   -0.7145   -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 O   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
    2.1434   -1.2375    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   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
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  5 10  1  0  0  0  0
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 16 17  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
   -4.1088    3.9527    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    3.3153   -0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    1.9401   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    1.1936    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -0.1898   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -0.9210    0.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7215   -0.1682    0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -0.6751    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    0.1203    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -0.4720    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    0.2712    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -0.1803   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    0.7603   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488    2.1194   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    3.0136   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998    2.6018   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620    3.4745   -0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440    1.2598   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025    0.3521   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -1.5353   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -2.4097   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -3.6667   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.8406    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -2.6203    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -3.9944    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -2.0455    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -2.8229    0.5475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -2.3278    0.2781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6471   -3.2936    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -3.2115    2.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -0.8365   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7264   -0.0599   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907    1.3001   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7154    2.0994   -2.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    5.0154    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814    3.4021    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    3.8646    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.6833    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -0.8724    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    1.1891    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    2.4681   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    4.0841   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3796    4.4856   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.8909   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -0.6829   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.9810   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -4.5699    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -2.4882   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -4.3210    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -3.1280    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -2.7360    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -1.8972   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261   -0.5441   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3590    1.6344   -2.7481 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 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
  5  6  1  0
  6  7  1  0
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 19 13  1  0
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  6 39  1  1
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 17 43  1  0
 18 44  1  0
 19 45  1  0
 25 47  1  0
 28 48  1  6
 29 49  1  0
 29 50  1  0
 30 51  1  0
M  END


  Mrv1533004241514052D          

 34 38  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145   -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
   -0.7145   -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 O   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
    2.1434   -1.2375    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   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
  5 10  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1OC2=CC3=C(C(=O)C=C(O3)C3=CC=C(O)C=C3)C(O)=C2OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H20O9/c1-31-18-8-13(4-7-15(18)28)24-21(11-26)34-25-20(33-24)10-19-22(23(25)30)16(29)9-17(32-19)12-2-5-14(27)6-3-12/h2-10,21,24,26-28,30H,11H2,1H3

> <INCHI_KEY>
OYFVDHDIURCUPX-UHFFFAOYSA-N

> <FORMULA>
C25H20O9

> <MOLECULAR_WEIGHT>
464.426

> <EXACT_MASS>
464.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.91981111538724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2H,3H,9H-[1,4]dioxino[2,3-g]chromen-9-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.216055638666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.7545690233813

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.813773999084068

> <JCHEM_PKA_STRONGEST_BASIC>
-2.990493472399878

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
120.57979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2H,3H-[1,4]dioxino[2,3-g]chromen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   12   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   10   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   16   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₀O₉

Average Mass

464.4260 Da

Monoisotopic Mass

464.11073 Da

IUPAC Name

10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2H,3H,9H-[1,4]dioxino[2,3-g]chromen-9-one

Traditional Name

10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2H,3H-[1,4]dioxino[2,3-g]chromen-9-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1OC2=CC3=C(C(=O)C=C(O3)C3=CC=C(O)C=C3)C(O)=C2OC1CO

InChI Identifier

InChI=1S/C25H20O9/c1-31-18-8-13(4-7-15(18)28)24-21(11-26)34-25-20(33-24)10-19-22(23(25)30)16(29)9-17(32-19)12-2-5-14(27)6-3-12/h2-10,21,24,26-28,30H,11H2,1H3

InChI Key

OYFVDHDIURCUPX-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
2-phenylbenzo-1,4-dioxane
Phenylbenzodioxane
Chromone
Benzo-1,4-dioxane
Benzodioxane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Para-dioxin
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.45	ALOGPS
logP	3.22	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.58 m³·mol⁻¹	ChemAxon
Polarizability	47.92 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one (NP0328738)

MOL for NP0328738 (10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one)

3D MOL for NP0328738 (10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one)

3D SDF for NP0328738 (10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one)

3D-SDF for NP0328738 (10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one)

PDB for NP0328738 (10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one)

3D PDB for NP0328738 (10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one)

SMILES for NP0328738 (10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one)

INCHI for NP0328738 (10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one)

Structure for NP0328738 (10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one)

3D Structure for NP0328738 (10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2h,3h-[1,4]dioxino[2,3-g]chromen-9-one)