NP-MRD: Showing NP-Card for 5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one (NP0168825)

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Record Information

Version

2.0

Created at

2022-09-03 04:41:21 UTC

Updated at

2022-09-03 04:41:21 UTC

NP-MRD ID

NP0168825

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one

Description

5,7,7'-Trihydroxy-6-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-2'H,4H-[3,6'-bichromene]-4-one belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Based on a literature review very few articles have been published on 5,7,7'-trihydroxy-6-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-2'H,4H-[3,6'-bichromene]-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206412D          

 32 35  0  0  1  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -7.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
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 26 27  2  0  0  0  0
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 14 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  2  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    8.1353    1.0252   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    1.3167   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8003    2.4165    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654    0.5474   -0.7440 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3163    0.1624   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    0.1995    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988   -0.2360    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -0.7028    1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -1.1270    2.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0092    0.6702    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9402    1.0849    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3572    2.5159    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1523    0.1505    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    1.0404   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317    0.6067   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -0.5118    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    0.5880    0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5575   -3.0192   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -0.3248   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -0.2016    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -1.4648    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555    2.5911    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4334    3.1287    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030    2.8562   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9865   -0.8068   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2616   -0.1402    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0880    0.6239   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8855    0.5778   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.4955    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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 31  7  1  0
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 27 17  1  0
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  1 33  1  0
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 25 51  1  0
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 25 53  1  0
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 27 55  1  0
 19 46  1  0
 21 47  1  0
M  END


  Mrv1652309032206412D          

 32 35  0  0  1  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -7.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 17 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  2  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H](O)CC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC2=C(OC(C)(C)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O7/c1-12(2)17(26)8-15-19(28)10-21-22(23(15)29)24(30)16(11-31-21)14-7-13-5-6-25(3,4)32-20(13)9-18(14)27/h5-7,9-11,17,26-29H,1,8H2,2-4H3/t17-/m0/s1

> <INCHI_KEY>
TVBQFTZUDRGVLA-KRWDZBQOSA-N

> <FORMULA>
C25H24O7

> <MOLECULAR_WEIGHT>
436.46

> <EXACT_MASS>
436.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4402294544372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7,7'-trihydroxy-6-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-2'H,4H-[3,6'-bichromene]-4-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.533185394333334

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.088281184540888

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.703276086605218

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0524197905121238

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
120.76209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,7'-trihydroxy-6-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromene]-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.186 -13.593   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.196 -15.307   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   17                                                       
CONECT   28   14   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   11   31                                                  
CONECT   31   30    7   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₇

Average Mass

436.4600 Da

Monoisotopic Mass

436.15220 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H](O)CC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC2=C(OC(C)(C)C=C2)C=C1O

InChI Identifier

InChI=1S/C25H24O7/c1-12(2)17(26)8-15-19(28)10-21-22(23(15)29)24(30)16(11-31-21)14-7-13-5-6-25(3,4)32-20(13)9-18(14)27/h5-7,9-11,17,26-29H,1,8H2,2-4H3/t17-/m0/s1

InChI Key

TVBQFTZUDRGVLA-KRWDZBQOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Pyranoisoflavonoid
Hydroxyisoflavonoid
Isoflavone
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

162994579

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one (NP0168825)

MOL for NP0168825 (5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one)

3D MOL for NP0168825 (5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one)

3D SDF for NP0168825 (5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one)

3D-SDF for NP0168825 (5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one)

PDB for NP0168825 (5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one)

3D PDB for NP0168825 (5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one)

SMILES for NP0168825 (5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one)

INCHI for NP0168825 (5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one)

Structure for NP0168825 (5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one)

3D Structure for NP0168825 (5,7,7'-trihydroxy-6-[(2s)-2-hydroxy-3-methylbut-3-en-1-yl]-2',2'-dimethyl-[3,6'-bichromen]-4-one)