NP-MRD: Showing NP-Card for Pierreione B (NP0139459)

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Record Information

Version

2.0

Created at

2022-06-29 19:55:26 UTC

Updated at

2022-06-29 19:55:26 UTC

NP-MRD ID

NP0139459

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pierreione B

Description

Pierreione B 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 B 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 B is found in Antheroporum pierrei. Pierreione B was first documented in 2013 (PMID: 23934262). Based on a literature review very few articles have been published on pierreione B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221552D          

 33 36  0  0  1  0            999 V2000
   -1.7111   -0.8748    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 C   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
    0.0000   -1.6500    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
    2.1434   -1.2375    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
    2.8579   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.7933    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
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
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  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 14 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 25 30  1  6  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.4094    3.8378    2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    2.8243    1.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.7397    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4623    0.4997    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5776    0.7141    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    0.6413    2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963    0.2869    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.2110    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.1713    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116   -0.4836   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -0.4083   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -0.0286   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543    0.0307   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.2670   -1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -0.8775   -2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4778   -0.9394   -2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1222   -0.6121   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7751   -1.9308   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2152    0.4370   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2459   -0.2410    0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -0.5042   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.3767   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    0.7333    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922    0.8544    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119   -0.1839   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8003    0.0906   -0.2791 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2997    0.2117    1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719   -1.1324   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688   -1.3188   -2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573   -0.9075   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661   -2.2437   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0687    0.1528   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1082   -1.1603   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -1.1063    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -0.3975   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6012   -1.8878   -2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4527   -1.8032   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5237   -2.1970    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 25  2  0
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 11 10  2  0
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 15  6  1  0
 10  9  1  0
 11 12  1  0
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 27 51  1  0
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 33 61  1  0
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  4 37  1  0
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 21 46  1  0
 21 47  1  0
 21 48  1  0
 10 39  1  0
M  END


  Mrv1652306292221552D          

 33 36  0  0  1  0            999 V2000
   -1.7111   -0.8748    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 C   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
    0.0000   -1.6500    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
    2.1434   -1.2375    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
    2.8579   -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
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.7933    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  2  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
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 17 22  1  0  0  0  0
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 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139459

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC[C@@H](O)C(C)(C)O)C=CC(=C1)C1=COC2=C(C=C3C=CC(C)(C)OC3=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O7/c1-25(2)9-8-16-10-17-21(12-20(16)33-25)31-13-18(24(17)28)15-6-7-19(22(11-15)30-5)32-14-23(27)26(3,4)29/h6-13,23,27,29H,14H2,1-5H3/t23-/m1/s1

> <INCHI_KEY>
RDXLWAJRBPKMPD-HSZRJFAPSA-N

> <FORMULA>
C26H28O7

> <MOLECULAR_WEIGHT>
452.503

> <EXACT_MASS>
452.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.80030040669039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-3-methoxyphenyl}-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.299563964333333

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.11870611838761

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.19643657345486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1219222815903107

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
124.37180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-3-methoxyphenyl}-8,8-dimethylpyrano[3,2-g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.194  -1.633   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.440  -8.264   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.900  -5.596   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.184  -3.347   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   33                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14    7   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   19   32                                                       
CONECT   32   31                                                            
CONECT   33    2                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
3'-Methoxy-4'-(2R,3-dihydroxy-3-methylbutoxyl)-3'',3''-dimethylpyrano-(6,7)-isoflavone	ChEBI

Chemical Formula

C₂₆H₂₈O₇

Average Mass

452.5030 Da

Monoisotopic Mass

452.18350 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC[C@@H](O)C(C)(C)O)C=CC(=C1)C1=COC2=C(C=C3C=CC(C)(C)OC3=C2)C1=O

InChI Identifier

InChI=1S/C26H28O7/c1-25(2)9-8-16-10-17-21(12-20(16)33-25)31-13-18(24(17)28)15-6-7-19(22(11-15)30-5)32-14-23(27)26(3,4)29/h6-13,23,27,29H,14H2,1-5H3/t23-/m1/s1

InChI Key

RDXLWAJRBPKMPD-HSZRJFAPSA-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
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary alcohol
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:68048 )

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

26335496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52951514

PDB ID

Not Available

ChEBI ID

68048

Good Scents ID

Not Available

References

General References

Yan J, Zhou H, Kong L, Zhang J, Zhao Q, Li Y: Identification of two novel inhibitors of mTOR signaling pathway based on high content screening. Cancer Chemother Pharmacol. 2013 Oct;72(4):799-808. doi: 10.1007/s00280-013-2255-1. Epub 2013 Aug 10. [PubMed:23934262 ]

Showing NP-Card for Pierreione B (NP0139459)

MOL for NP0139459 (Pierreione B)

3D MOL for NP0139459 (Pierreione B)

3D SDF for NP0139459 (Pierreione B)

3D-SDF for NP0139459 (Pierreione B)

PDB for NP0139459 (Pierreione B)

3D PDB for NP0139459 (Pierreione B)

SMILES for NP0139459 (Pierreione B)

INCHI for NP0139459 (Pierreione B)

Structure for NP0139459 (Pierreione B)

3D Structure for NP0139459 (Pierreione B)