NP-MRD: Showing NP-Card for obovatin methyl ether (NP0288409)

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Record Information

Version

2.0

Created at

2022-09-09 18:05:44 UTC

Updated at

2022-09-09 18:05:44 UTC

NP-MRD ID

NP0288409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

obovatin methyl ether

Description

Obovatin methyl ether 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, obovatin methyl ether is considered to be a flavonoid lipid molecule. obovatin methyl ether is found in Lonchocarpus costaricensis, Pongamia pinnata, Tephrosia bracteolata, Tephrosia candida and Tephrosia vogelii. Obovatin methyl ether is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509462D          

 25 28  0  0  0  0            999 V2000
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.8130    4.4674   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    3.7012    0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    2.3240    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    1.6834   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    0.3058   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -0.4391    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    0.1813    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    1.5658    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    2.1503    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    3.3684    1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.3345    2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -0.0852    1.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3368   -0.3446    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -1.6201   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -1.9908   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -1.1069   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    0.1292   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.5155   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -0.5703    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -1.8774    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -2.4836   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851   -1.6832   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -2.0041    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -2.2065   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.3196   -0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    4.1872   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    5.5581    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407    4.2679    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    2.3139   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    1.3162    3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834    1.8467    1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.7226    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -2.3520    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -2.9694   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -1.3947   -2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    0.8500   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.4940    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -2.4820    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -3.5950   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475   -3.0649    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -1.2826    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -1.8991    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499   -3.1789   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407   -2.4143   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.4735   -2.6638 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 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 19  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8  3  1  0
 18 13  1  0
 25  5  1  0
 19  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  1
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
M  END


  Mrv1533004241509462D          

 25 28  0  0  0  0            999 V2000
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=CC(C)(C)O2)C2=C1C(=O)CC(O2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3

> <INCHI_KEY>
ITOTUSMHIQFNHJ-UHFFFAOYSA-N

> <FORMULA>
C21H20O4

> <MOLECULAR_WEIGHT>
336.387

> <EXACT_MASS>
336.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.9890866943038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-8,8-dimethyl-2-phenyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.8387561516666664

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.088250106906223

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4519556563151745

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
96.20370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
obovatin methyl ether

> <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       0.564   4.771   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.724   2.104   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    3   13                                                  
CONECT   20   15   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₄

Average Mass

336.3870 Da

Monoisotopic Mass

336.13616 Da

IUPAC Name

5-methoxy-8,8-dimethyl-2-phenyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one

Traditional Name

obovatin methyl ether

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=CC(C)(C)O2)C2=C1C(=O)CC(O2)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3

InChI Key

ITOTUSMHIQFNHJ-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
Lonchocarpus costaricensis	LOTUS Database	35616633
Pongamia pinnata	LOTUS Database	35616633
Tephrosia bracteolata	LOTUS Database	35616633
Tephrosia candida	LOTUS Database	35616633
Tephrosia vogelii	LOTUS Database	35616633

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
5-methoxyflavonoid-skeleton
Flavanone
Flavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140206 )

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	4.19	ALOGPS
logP	3.84	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.2 m³·mol⁻¹	ChemAxon
Polarizability	36.99 Å³	ChemAxon
Number of Rings	4	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

2729164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for obovatin methyl ether (NP0288409)

MOL for NP0288409 (obovatin methyl ether)

3D MOL for NP0288409 (obovatin methyl ether)

3D SDF for NP0288409 (obovatin methyl ether)

3D-SDF for NP0288409 (obovatin methyl ether)

PDB for NP0288409 (obovatin methyl ether)

3D PDB for NP0288409 (obovatin methyl ether)

SMILES for NP0288409 (obovatin methyl ether)

INCHI for NP0288409 (obovatin methyl ether)

Structure for NP0288409 (obovatin methyl ether)

3D Structure for NP0288409 (obovatin methyl ether)