NP-MRD: Showing NP-Card for 7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one (NP0053346)

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Record Information

Version

2.0

Created at

2022-04-28 00:01:43 UTC

Updated at

2022-04-28 00:01:43 UTC

NP-MRD ID

NP0053346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one

Description

Pulcherrimin belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. Thus, pulcherrimin is considered to be a flavonoid lipid molecule. 7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one is found in Caesalpinia pulcherrima . Pulcherrimin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519052D          

 25 29  0  0  0  0            999 V2000
    8.3405    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    0.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559    0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692    2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    3.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    3.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712    1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    0.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    2.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999    3.0283    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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
M  END

     RDKit          3D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -6.3832    1.2111   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328    1.6158   -0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    0.7005   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.6288   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -1.5843   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.8851    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -1.1627   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -2.0330    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -3.2381    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -1.5127    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.1626    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    0.6393   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    0.1753   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    1.0937   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.4259    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    1.7883    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    2.3224    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    1.4674    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    0.1216    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -0.4405    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -1.8922    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -2.3204    0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -0.5014    0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    0.3871    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    1.6388    0.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627    0.3026   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7751    0.8662   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0097    1.9563   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093   -1.0012   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -3.6854    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    2.1401   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    2.4218   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    3.3675    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.4663   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -2.1548    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    0.2116   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    0.2559    0.9025 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 25  1  0
 25 24  1  0
 24 23  1  0
 23 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 14  3  1  0
 20 15  1  0
 13  7  1  0
 19 18  1  0
 22 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 24 36  1  0
 24 37  1  0
 21 34  1  0
 21 35  1  0
M  END


  Mrv1533004191519052D          

 25 29  0  0  0  0            999 V2000
    8.3405    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    0.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559    0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692    2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    3.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    3.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712    1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    0.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    2.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999    3.0283    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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=CC=C2OCOC2=C1CO3

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O7/c1-21-8-4-11(19)14-13(5-8)25-17-9-2-3-12-16(24-7-23-12)10(9)6-22-18(17)15(14)20/h2-5,19H,6-7H2,1H3

> <INCHI_KEY>
XLJLYVFWFVRDFG-UHFFFAOYSA-N

> <FORMULA>
C18H12O7

> <MOLECULAR_WEIGHT>
340.287

> <EXACT_MASS>
340.058302726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.64208051190258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-18-methoxy-6,8,12,21-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁵,²⁰]henicosa-1(13),2,4,9,15,17,19-heptaen-14-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3966123216666664

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1547063730988345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.361203522409567

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
86.4554

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pulcherrimin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      15.569   1.108   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.086   0.692   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.984   1.767   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.365   3.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.263   4.335   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.643   5.827   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.780   3.918   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.678   4.994   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.058   6.486   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.195   4.577   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.815   3.085   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.917   2.009   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.400   2.426   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.502   1.351   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.332   2.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.952   1.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.469   0.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.367   1.835   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.830   1.736   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.261   3.166   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.446   4.150   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.748   3.327   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.230   3.744   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.611   5.236   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.093   5.653   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   25                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13    3                                                       
CONECT   15   11   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   15   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   10                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₂O₇

Average Mass

340.2870 Da

Monoisotopic Mass

340.05830 Da

IUPAC Name

16-hydroxy-18-methoxy-6,8,12,21-tetraoxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁵,²⁰]henicosa-1(13),2,4,9,15,17,19-heptaen-14-one

Traditional Name

pulcherrimin

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=CC=C2OCOC2=C1CO3

InChI Identifier

InChI=1S/C18H12O7/c1-21-8-4-11(19)14-13(5-8)25-17-9-2-3-12-16(24-7-23-12)10(9)6-22-18(17)15(14)20/h2-5,19H,6-7H2,1H3

InChI Key

XLJLYVFWFVRDFG-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
Caesalpinia pulcherrima	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
Chromone
Benzopyran
1-benzopyran
2-benzopyran
Benzodioxole
Anisole
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113393 )

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	2.42	ALOGPS
logP	2.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.46 m³·mol⁻¹	ChemAxon
Polarizability	33.64 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

44260091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one (NP0053346)

MOL for NP0053346 (7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one)

3D MOL for NP0053346 (7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one)

3D SDF for NP0053346 (7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one)

3D-SDF for NP0053346 (7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one)

PDB for NP0053346 (7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one)

3D PDB for NP0053346 (7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one)

SMILES for NP0053346 (7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one)

INCHI for NP0053346 (7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one)

Structure for NP0053346 (7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one)

3D Structure for NP0053346 (7-Hydroxy-9-methoxy-1,3-dioxolo[7,8][2]benzopyrano[4,3-b][1]benzopyran-6(4H)-one)