NP-MRD: Showing NP-Card for Alpinumisoflavone (NP0056580)

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Record Information

Version

2.0

Created at

2022-04-28 02:18:31 UTC

Updated at

2022-04-28 02:18:31 UTC

NP-MRD ID

NP0056580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alpinumisoflavone

Description

Alpinumisoflavone belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Thus, alpinumisoflavone is considered to be a flavonoid lipid molecule. It can also be found in the molluscicide plant Millettia thonningii and is thought to be an antischistosomal agent since it has been shown to kill the snails which transmit the schistosomiasis and also the larvae of the parasite itself. Alpinumisoflavone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. It can be found in the bark of Rinorea welwitschii. Alpinumisoflavone is found in Calopogonium mucunoides, Erythrina lysistemon , Erythrina mildbraedii, Erythrina poeppigiana , Erythrina senegalensis , Erythrina suberosa, Erythrina suberosa var. glabrescences , Erythrina indica , Ficus cordata, Ficus glumosa, Ficus mucuso, Ficus nervosa, Ficus nymphaeifolia , Genista ephedroides, Laburnum alpinum, Laburnum anagyroides , Lupinus albus, Lupinus luteus, Cudrania cochinchinensis , Maclura pomifera, Millettia pachycarpa, Millettia taiwaniana, Millettia thonningii , Sophora flavescens , Ulex airensis and Ulex europaeus subsp. europaeus . Alpinumisoflavone is a pyranoisoflavone, a type of isoflavone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520072D          

 25 28  0  0  0  0            999 V2000
    1.1468   -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
    0.6165   -1.7933    0.0000 C   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    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 O   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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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
    1.4289   -2.4750    0.0000 C   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
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  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   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END

     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.6748   -1.0457   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280    0.0146   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036    0.7245    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.0481   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    1.2761   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    0.5462   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.4345    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -1.1879    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -0.9726    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -1.6712    1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -1.4631    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -0.4946    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556   -0.2697    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -1.3205    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1035   -1.1118   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    0.1803   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664    0.3941   -0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    1.2464    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    1.0127    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.2500   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    1.1386   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.0003   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.7724   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    1.7265   -1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.6523    0.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7070   -1.0157   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -2.0617   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -0.8182   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165    1.2297    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -0.0245    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0534    1.4823    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0955    1.6492   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    2.0463   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -1.9624    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -2.0345    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -2.3582    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -1.9127   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5830   -0.3994   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169    2.2612    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    1.8965    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    2.3153   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2 25  1  0
 25  7  1  0
  7  8  2  0
  8  9  1  0
  9 22  2  0
 22 23  1  0
 23 24  1  0
 23  6  2  0
  6  5  1  0
  5  4  2  0
 22 20  1  0
 20 21  2  0
 20 12  1  0
 12 11  2  0
 11 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  4  2  1  0
 19 13  1  0
  6  7  1  0
 10  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  8 34  1  0
 24 41  1  0
  5 33  1  0
  4 32  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END


  Mrv1533004231520072D          

 25 28  0  0  0  0            999 V2000
    1.1468   -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
    0.6165   -1.7933    0.0000 C   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    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 O   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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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
    1.4289   -2.4750    0.0000 C   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
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  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   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC3=C(C(O)=C2C=C1)C(=O)C(=CO3)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3

> <INCHI_KEY>
RQAMSFTXEFSBPK-UHFFFAOYSA-N

> <FORMULA>
C20H16O5

> <MOLECULAR_WEIGHT>
336.343

> <EXACT_MASS>
336.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55668556078528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.281061113333333

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.972334944855293

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.23016910544498

> <JCHEM_PKA_STRONGEST_BASIC>
-4.793068362538171

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
94.09540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alpinumisoflavone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       2.141  -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       1.151  -3.347   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   18                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2                                                       
CONECT   19   10   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Value	Source
Alpinum isoflavone	ChEMBL

Chemical Formula

C₂₀H₁₆O₅

Average Mass

336.3430 Da

Monoisotopic Mass

336.09977 Da

IUPAC Name

5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

alpinumisoflavone

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC3=C(C(O)=C2C=C1)C(=O)C(=CO3)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3

InChI Key

RQAMSFTXEFSBPK-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Calopogonium mucunoides	Plant	KNApSAcK
Erythrina lysistemon	Plant	KNApSAcK
Erythrina mildbraedii	LOTUS Database	35616633
Erythrina poeppigiana	Plant	KNApSAcK
Erythrina senegalensis	Plant	KNApSAcK
Erythrina suberosa	LOTUS Database	35616633
Erythrina suberosa var. glabrescences	Plant	KNApSAcK
Erythrina variegata	Plant	KNApSAcK
Ficus cordata	Plant	KNApSAcK
Ficus glumosa	LOTUS Database	35616633
Ficus mucuso	LOTUS Database	35616633
Ficus nervosa	LOTUS Database	35616633
Ficus nymphaeifolia	Plant	KNApSAcK
Genista ephedroides	Plant	KNApSAcK
Laburnum alpinum	Plant	KNApSAcK
Laburnum anagyroides	Plant	KNApSAcK
Lupinus albus	LOTUS Database	35616633
Lupinus luteus	LOTUS Database	35616633
Maclura cochinchinensis	Plant	KNApSAcK
Maclura pomifera	LOTUS Database	35616633
Millettia pachycarpa	LOTUS Database	35616633
Millettia taiwaniana	Plant	KNApSAcK
Millettia thonningii	Plant	KNApSAcK
Sophora flavescens	Plant	KNApSAcK
Ulex airensis	Plant	KNApSAcK
Ulex europaeus subsp. europaeus	Plant	KNApSAcK

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
Isoflavone
Hydroxyisoflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoflavanones (CHEBI:69746 )
Isoflavonoids (LMPK12050202 )

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	4.39	ALOGPS
logP	4.28	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.23	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.1 m³·mol⁻¹	ChemAxon
Polarizability	35.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alpinumisoflavone

METLIN ID

Not Available

PubChem Compound

5490139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Alpinumisoflavone (NP0056580)

MOL for NP0056580 (Alpinumisoflavone)

3D MOL for NP0056580 (Alpinumisoflavone)

3D SDF for NP0056580 (Alpinumisoflavone)

3D-SDF for NP0056580 (Alpinumisoflavone)

PDB for NP0056580 (Alpinumisoflavone)

3D PDB for NP0056580 (Alpinumisoflavone)

SMILES for NP0056580 (Alpinumisoflavone)

INCHI for NP0056580 (Alpinumisoflavone)

Structure for NP0056580 (Alpinumisoflavone)

3D Structure for NP0056580 (Alpinumisoflavone)