NP-MRD: Showing NP-Card for (4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate (NP0287850)

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Record Information

Version

2.0

Created at

2022-09-09 17:17:43 UTC

Updated at

2022-09-09 17:17:44 UTC

NP-MRD ID

NP0287850

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate

Description

51311-64-9 Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. (4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate is found in Tephrosia purpurea. Based on a literature review very few articles have been published on 51311-64-9.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219172D          

 31 35  0  0  1  0            999 V2000
    4.9660   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.1939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3412   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    0.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    2.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948    1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836   -2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695   -2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  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  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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 15 31  1  0  0  0  0
 12 31  1  0  0  0  0
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
    3.2501    3.7743    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    2.5770    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    2.6365    1.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    1.3641    0.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.2612    0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3592   -0.9986    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.0447    2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -1.4843    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -1.9132    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -1.6217   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -2.4328   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.1718   -1.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4100    0.0896   -2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    1.3213   -2.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.4640   -2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    2.3391   -3.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    2.3471   -2.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    1.4849   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    1.4524   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    2.2185   -2.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752    0.5514   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -0.2991    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -1.2458    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -1.3742    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376   -2.2899    2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -3.0955    3.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -2.9829    2.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -2.0607    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -0.2256   -0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    0.6030   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.5863   -1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    3.5132    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    3.9854   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    4.6292    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.5352    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.0285    2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -1.5094    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.6697    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -1.9715   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -0.6773   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -2.2963    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.6578   -3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    0.2886   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    3.0283   -4.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    3.0115   -3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    0.5331   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -0.7641    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7507   -2.3778    2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -3.8142    3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -3.6116    3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   -1.9761    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 12 10  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 29  1  0
 29 30  1  0
 30 31  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 12  5  1  0
 31 12  1  0
 28 23  1  0
 31 15  1  0
 30 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  1
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END


  Mrv1652309092219172D          

 31 35  0  0  1  0            999 V2000
    4.9660   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.1939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3412   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    0.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    2.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948    1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836   -2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695   -2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  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  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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 15 31  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287850

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C(C)(C)OC(=O)C11COC2=CC=C3C(=O)C=C(OC3=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24?/m1/s1

> <INCHI_KEY>
QSNBHLXYLHVCLT-CILPGNKCSA-N

> <FORMULA>
C24H20O7

> <MOLECULAR_WEIGHT>
420.417

> <EXACT_MASS>
420.120902984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.71947682382021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4'S)-5',5'-dimethyl-2',4-dioxo-2-phenyl-4,8-dihydrospiro[furo[2,3-h]chromene-9,3'-oxolane]-4'-yl acetate

> <JCHEM_LOGP>
2.6759107440000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.770855977706361

> <JCHEM_PKA_STRONGEST_BASIC>
-4.765515039424059

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
109.7844

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4'S)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8H-spiro[furo[2,3-h]chromene-9,3'-oxolane]-4'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.270  -3.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.268  -1.619   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.125  -2.650   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.947  -0.113   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.482   0.362   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.237  -0.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.268  -1.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.207  -1.690   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.990   0.360   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.465   1.825   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.558   3.070   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.005   1.826   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.098   3.071   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.003   4.318   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.468   3.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.801   4.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.135   3.846   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.136   2.306   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.471   1.537   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.804   2.308   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.472  -0.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.139  -0.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.140  -2.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.475  -3.083   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.476  -4.623   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.143  -5.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.809  -4.625   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.807  -3.085   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.805  -0.005   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.803   1.535   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.469   2.303   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13   31                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   22   30                                                       
CONECT   30   29   18   31                                                  
CONECT   31   30   15   12                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₀O₇

Average Mass

420.4170 Da

Monoisotopic Mass

420.12090 Da

IUPAC Name

(4'S)-5',5'-dimethyl-2',4-dioxo-2-phenyl-4,8-dihydrospiro[furo[2,3-h]chromene-9,3'-oxolane]-4'-yl acetate

Traditional Name

(4'S)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8H-spiro[furo[2,3-h]chromene-9,3'-oxolane]-4'-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C(C)(C)OC(=O)C11COC2=CC=C3C(=O)C=C(OC3=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24?/m1/s1

InChI Key

QSNBHLXYLHVCLT-CILPGNKCSA-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
Tephrosia purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

8-prenylated flavones

Alternative Parents

Substituents

8-prenylated flavone
Chromone
1-benzopyran
Benzopyran
Coumaran
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Gamma butyrolactone
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.68	ChemAxon
pKa (Strongest Acidic)	15.77	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.78 m³·mol⁻¹	ChemAxon
Polarizability	41.72 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

C00013464

Chemspider ID

4954840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6452407

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate (NP0287850)

MOL for NP0287850 ((4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate)

3D MOL for NP0287850 ((4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate)

3D SDF for NP0287850 ((4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate)

3D-SDF for NP0287850 ((4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate)

PDB for NP0287850 ((4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate)

3D PDB for NP0287850 ((4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate)

SMILES for NP0287850 ((4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate)

INCHI for NP0287850 ((4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate)

Structure for NP0287850 ((4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate)

3D Structure for NP0287850 ((4's)-5',5'-dimethyl-2',4-dioxo-2-phenyl-8h-spiro[furo[2,3-h]chromene-9,3'-oxolan]-4'-yl acetate)