NP-MRD: Showing NP-Card for lespeflorin d1 (NP0177208)

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Record Information

Version

2.0

Created at

2022-09-03 15:00:58 UTC

Updated at

2022-09-03 15:00:58 UTC

NP-MRD ID

NP0177208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lespeflorin d1

Description

Lespeflorin D1 belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. Lespeflorin D1 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. lespeflorin d1 is found in Lespedeza floribunda. Based on a literature review very few articles have been published on lespeflorin D1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217002D          

 31 33  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
  5  4  1  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
   -2.4118   -2.7923    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671   -1.5142   -0.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831   -0.4842    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    0.2340    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    0.0751    0.9076 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4780    1.1289    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    0.9982    1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    0.2330    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -0.3975   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -1.2033   -1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -1.3668   -2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -0.7235   -1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -0.8450   -1.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.0705   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    0.7411    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    0.0792    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499    0.6904    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429   -0.0455    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159    2.0943   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.1986   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -0.3021   -1.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    1.2478    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    1.5073    2.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804    0.7370    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637    1.0216    2.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -0.2891    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924   -1.1231    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -0.8943   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006    0.0227   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4671   -0.0584   -2.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312    1.2023   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -2.8367    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -3.6278   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   -2.8387    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -0.8642    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    0.9791    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    2.1586    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -1.6900   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -1.9731   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -1.4010   -2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424    1.8206    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    0.7138    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -0.9568    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    0.5370   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077   -1.0193   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -0.3362    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876    2.2226   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258    2.4618   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.7514    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    1.9124    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    2.3085    3.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    0.5379    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1847   -1.1723    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -2.1866    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -1.7019   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408   -0.2498   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9666    0.9000   -3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415   -0.8354   -2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    0.8805   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    1.7262   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963    1.9340   -2.2212 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 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
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 28 29  2  3
 29 30  1  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 26  3  1  0
 20  5  1  0
 14  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
  5 35  1  1
  6 36  1  0
  6 37  1  0
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 13 40  1  0
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 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
M  END


  Mrv1652309032217002D          

 31 33  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
  5  4  1  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=CC(O)=C1CC=C(C)C)[C@@H]1COC2=C(C=CC(O)=C2CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O5/c1-15(2)6-8-18-22(27)12-10-17(25(18)30-5)21-14-31-26-19(9-7-16(3)4)23(28)13-11-20(26)24(21)29/h6-7,10-13,21,27-28H,8-9,14H2,1-5H3/t21-/m0/s1

> <INCHI_KEY>
XCHYGHACCAXWJR-NRFANRHFSA-N

> <FORMULA>
C26H30O5

> <MOLECULAR_WEIGHT>
422.521

> <EXACT_MASS>
422.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.80389089195124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
5.680686168666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.26111529643317

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.584923382100639

> <JCHEM_PKA_STRONGEST_BASIC>
-4.586135286890253

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
124.64439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    9    5   21                                                  
CONECT   21   20                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    3   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₅

Average Mass

422.5210 Da

Monoisotopic Mass

422.20932 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC(O)=C1CC=C(C)C)[C@@H]1COC2=C(C=CC(O)=C2CC=C(C)C)C1=O

InChI Identifier

InChI=1S/C26H30O5/c1-15(2)6-8-18-22(27)12-10-17(25(18)30-5)21-14-31-26-19(9-7-16(3)4)23(28)13-11-20(26)24(21)29/h6-7,10-13,21,27-28H,8-9,14H2,1-5H3/t21-/m0/s1

InChI Key

XCHYGHACCAXWJR-NRFANRHFSA-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
Lespedeza floribunda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

8-prenylated isoflavanones

Alternative Parents

Substituents

3'-prenylated isoflavanone
8-prenylated isoflavanone
2p-methoxyisoflavonoid-skeleton
Isoflavanol
Hydroxyisoflavonoid
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Aryl ketone
Methoxybenzene
Aryl alkyl ketone
Phenol ether
Phenoxy compound
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavanone (CHEBI:66609 )
methoxyisoflavanone (CHEBI:66609 )

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

24619992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25227610

PDB ID

Not Available

ChEBI ID

66609

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for lespeflorin d1 (NP0177208)

MOL for NP0177208 (lespeflorin d1)

3D MOL for NP0177208 (lespeflorin d1)

3D SDF for NP0177208 (lespeflorin d1)

3D-SDF for NP0177208 (lespeflorin d1)

PDB for NP0177208 (lespeflorin d1)

3D PDB for NP0177208 (lespeflorin d1)

SMILES for NP0177208 (lespeflorin d1)

INCHI for NP0177208 (lespeflorin d1)

Structure for NP0177208 (lespeflorin d1)

3D Structure for NP0177208 (lespeflorin d1)