NP-MRD: Showing NP-Card for pierreione c (NP0246925)

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Record Information

Version

2.0

Created at

2022-09-07 08:33:00 UTC

Updated at

2022-09-07 08:33:00 UTC

NP-MRD ID

NP0246925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pierreione c

Description

Pierreione C belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Pierreione C 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. pierreione c is found in Antheroporum pierrei. pierreione c was first documented in 2011 (PMID: 21452840). Based on a literature review very few articles have been published on pierreione C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210332D          

 33 36  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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
   -2.1434   -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
   -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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4289   -1.6500    0.0000 C   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 O   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   -1.6500    0.0000 C   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 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
    2.8579   -1.6500    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
    3.6704   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 11 24  1  0  0  0  0
  5 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   -3.6930    4.0871   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    2.7802   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    1.7103   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    1.9055    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2847    0.9935    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    1.8922    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.9811    1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    1.2318    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    1.3435    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    0.5796    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -0.3465   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -0.4931   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796   -1.4129   -1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -2.7282   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    0.2830   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.1951   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -0.6466   -1.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -1.1516   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.0380   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6025   -0.0670   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010   -0.8217    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817    0.9125   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    0.6881    0.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -0.4354    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139   -0.6208   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850    0.4355   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446    0.2749   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734   -0.9770   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192   -0.7344   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2346   -1.1717    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8493   -1.9110    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6815   -0.9310   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    4.7954   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979    4.2039    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    4.1985   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157    2.9121    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    2.5250    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    2.0761    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -2.7853   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -3.4414   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -3.1383   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -1.8765   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112   -1.6751   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -0.1146    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0150   -1.7323    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4100   -1.1177    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706    1.4173   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    1.6544   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    0.3807   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -1.3177    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.6180   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678   -1.4628    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4447   -1.6187   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220   -0.1976   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2015   -2.7904    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907   -1.2163    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9023    0.1390    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9252   -1.1200   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3094   -1.5460    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 25  2  0
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 29 30  1  0
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 31 33  1  0
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 27  3  1  0
 17  6  1  0
 16  9  1  0
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  1 34  1  0
  1 35  1  0
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 29 53  1  0
 29 54  1  0
 30 55  1  0
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 32 57  1  0
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 33 59  1  0
 33 60  1  0
 33 61  1  0
  7 38  1  0
 10 39  1  0
 19 43  1  0
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 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
M  END


  Mrv1652309072210332D          

 33 36  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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
   -2.1434   -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
   -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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 O   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
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
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 21 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OCC=C(C)C)C1=COC2=CC3=C(C=CC(C)(C)O3)C(OC)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O6/c1-16(2)10-12-31-20-8-7-17(13-22(20)29-5)19-15-32-23-14-21-18(9-11-27(3,4)33-21)26(30-6)24(23)25(19)28/h7-11,13-15H,12H2,1-6H3

> <INCHI_KEY>
FDPHNMKJMRWIBY-UHFFFAOYSA-N

> <FORMULA>
C27H28O6

> <MOLECULAR_WEIGHT>
448.515

> <EXACT_MASS>
448.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.17652660110828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

> <JCHEM_LOGP>
5.126424049333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.279401228483491

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
128.6414

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-8,8-dimethylpyrano[3,2-g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.851  -4.353   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.861  -6.067   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13    9   17                                                  
CONECT   17   16    6   18                                                  
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   11                                                       
CONECT   25    5   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
3',5-Dimethoxy-4'-O-(3-methyl-2-butenyl)-3'',3''-dimethylpyrano-(6,7)-isoflavone	ChEBI

Chemical Formula

C₂₇H₂₈O₆

Average Mass

448.5150 Da

Monoisotopic Mass

448.18859 Da

IUPAC Name

5-methoxy-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

5-methoxy-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-8,8-dimethylpyrano[3,2-g]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OCC=C(C)C)C1=COC2=CC3=C(C=CC(C)(C)O3)C(OC)=C2C1=O

InChI Identifier

InChI=1S/C27H28O6/c1-16(2)10-12-31-20-8-7-17(13-22(20)29-5)19-15-32-23-14-21-18(9-11-27(3,4)33-21)26(30-6)24(23)25(19)28/h7-11,13-15H,12H2,1-6H3

InChI Key

FDPHNMKJMRWIBY-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
Antheroporum pierrei	LOTUS Database	35616633

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
3p-methoxyisoflavone
Isoflavone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Pyranone
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous ester
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:68049 )

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	5.13	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.64 m³·mol⁻¹	ChemAxon
Polarizability	50.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

26345768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52951515

PDB ID

Not Available

ChEBI ID

68049

Good Scents ID

Not Available

References

General References

Gao S, Xu YM, Valeriote FA, Gunatilaka AA: Pierreiones A-D, solid tumor selective pyranoisoflavones and other cytotoxic constituents from Antheroporum pierrei. J Nat Prod. 2011 Apr 25;74(4):852-6. doi: 10.1021/np100763p. Epub 2011 Mar 31. [PubMed:21452840 ]
LOTUS database [Link]

Showing NP-Card for pierreione c (NP0246925)

MOL for NP0246925 (pierreione c)

3D MOL for NP0246925 (pierreione c)

3D SDF for NP0246925 (pierreione c)

3D-SDF for NP0246925 (pierreione c)

PDB for NP0246925 (pierreione c)

3D PDB for NP0246925 (pierreione c)

SMILES for NP0246925 (pierreione c)

INCHI for NP0246925 (pierreione c)

Structure for NP0246925 (pierreione c)

3D Structure for NP0246925 (pierreione c)