NP-MRD: Showing NP-Card for 2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate (NP0217384)

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Record Information

Version

2.0

Created at

2022-09-05 17:43:05 UTC

Updated at

2022-09-05 17:43:05 UTC

NP-MRD ID

NP0217384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate

Description

2-Hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-4H,8H,9H-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate 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. 2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate is found in Tephrosia purpurea. 2-Hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-4H,8H,9H-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502422D          

 30 33  0  0  0  0            999 V2000
    2.0806   -4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -3.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741   -3.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -2.7684    0.0000 O   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
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 20  1  0  0  0  0
  9 20  1  0  0  0  0
 17 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
 21 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.8906    0.5926    1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    0.4463    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    0.6660    2.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    0.0868   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -0.0338   -0.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5434   -1.4172   -0.7934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2928   -1.9123   -1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -3.1904   -2.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -3.0598   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -3.7941   -2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -3.4737   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -4.2240   -2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3879   -2.6073   -0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3591    1.0151    1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    1.4218    2.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    2.5354    3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    3.2548    3.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    2.8707    2.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.7659    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.5700    0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561   -1.6186   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -1.9779   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    1.0517   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    1.1875   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    2.4202   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    0.9056   -2.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9597   -2.0616    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -1.3564   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -1.9755   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -4.6500   -2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -4.2003   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -0.6045    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6046    2.8255    3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    4.1159    4.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    3.4346    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.4792    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    1.5751   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    0.2534   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    2.0266   -2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.5544    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    2.5115   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    3.1717   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    1.1328   -3.3502 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
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
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 17 24  1  0
 24 25  1  0
 25 26  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26  6  1  0
 23 18  1  0
 26  9  1  0
 25 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  1
  6 35  1  1
  7 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
M  END


  Mrv1533004241502422D          

 30 33  0  0  0  0            999 V2000
    2.0806   -4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -3.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -3.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5395   -2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -2.7684    0.0000 O   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
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 20  1  0  0  0  0
  9 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 21 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C1COC2=CC(O)=C3C(=O)C=C(OC3=C12)C1=CC=CC=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O7/c1-12(24)29-22(23(2,3)27)14-11-28-18-10-16(26)20-15(25)9-17(30-21(20)19(14)18)13-7-5-4-6-8-13/h4-10,14,22,26-27H,11H2,1-3H3

> <INCHI_KEY>
QMYUFJTUDULOHS-UHFFFAOYSA-N

> <FORMULA>
C23H22O7

> <MOLECULAR_WEIGHT>
410.422

> <EXACT_MASS>
410.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5387079229964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-4H,8H,9H-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.673830115666666

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.272098444730073

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.32688494353275

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1146189236416353

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
109.19740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8H,9H-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate

> <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       3.884  -7.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.996  -6.869   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.474  -7.299   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.628  -5.374   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.740  -4.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.373  -2.812   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.947  -2.230   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.060  -0.694   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.556  -0.327   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.284   1.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.823   1.078   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.551   2.435   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.635  -0.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.174  -0.183   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.902   1.174   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.985  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.257  -2.849   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.718  -2.897   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.907  -1.588   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.367  -1.636   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.068  -4.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.608  -4.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.419  -5.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.691  -6.776   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.152  -6.824   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.340  -5.515   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.219  -4.738   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.789  -6.217   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.649  -3.259   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.698  -5.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19    6    9                                                  
CONECT   21   17   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27    5   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-4H,8H,9H-furo[2,3-H]chromen-9-yl}-2-methylpropyl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₇

Average Mass

410.4220 Da

Monoisotopic Mass

410.13655 Da

IUPAC Name

2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-4H,8H,9H-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate

Traditional Name

2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8H,9H-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C1COC2=CC(O)=C3C(=O)C=C(OC3=C12)C1=CC=CC=C1)C(C)(C)O

InChI Identifier

InChI=1S/C23H22O7/c1-12(24)29-22(23(2,3)27)14-11-28-18-10-16(26)20-15(25)9-17(30-21(20)19(14)18)13-7-5-4-6-8-13/h4-10,14,22,26-27H,11H2,1-3H3

InChI Key

QMYUFJTUDULOHS-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
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
5-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Tertiary alcohol
Vinylogous acid
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	3.31	ALOGPS
logP	2.67	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.2 m³·mol⁻¹	ChemAxon
Polarizability	41.54 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

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 2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate (NP0217384)

MOL for NP0217384 (2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate)

3D MOL for NP0217384 (2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate)

3D SDF for NP0217384 (2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate)

3D-SDF for NP0217384 (2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate)

PDB for NP0217384 (2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate)

3D PDB for NP0217384 (2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate)

SMILES for NP0217384 (2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate)

INCHI for NP0217384 (2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate)

Structure for NP0217384 (2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate)

3D Structure for NP0217384 (2-hydroxy-1-{5-hydroxy-4-oxo-2-phenyl-8h,9h-furo[2,3-h]chromen-9-yl}-2-methylpropyl acetate)