NP-MRD: Showing NP-Card for Isoauriculasin (NP0056606)

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Record Information

Version

2.0

Created at

2022-04-28 02:19:23 UTC

Updated at

2022-04-28 02:19:23 UTC

NP-MRD ID

NP0056606

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoauriculasin

Description

Isoauriculasin 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, isoauriculasin is considered to be a flavonoid lipid molecule. Isoauriculasin is found in Milletia auriculata and Millettia auriculata . Isoauriculasin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523542D          

 31 34  0  0  0  0            999 V2000
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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
    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
    5.9979   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.7933    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
    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 31  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -5.8979    0.4906    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    0.9326    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6982    2.1666    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258    0.4376   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470   -0.6907   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -1.4003   -0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054   -0.9801   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    0.2498   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    0.6578   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.2132   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    0.2334   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.4854    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    1.8473    0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    1.0159    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    1.4931    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171    0.6075    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -0.6691   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.1033   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -2.3812   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.2500   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.6431   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -1.7674   -0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -1.5459   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -1.1385   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477    0.2164    0.0916 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0105    0.0255    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936    0.9680   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    1.0141    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -1.4546    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -1.8443   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626   -3.0920    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096    0.9476    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7982   -0.6258    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212    0.8613    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1364    3.0780    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    2.1708    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6923    2.0924    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9655    0.9912   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2473   -0.3455   -2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4230   -1.4231   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    0.8981   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    1.6333   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    2.1844    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    2.4869    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -2.8710   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779   -2.5452   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714   -1.8311   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -0.4331    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5462    0.9372    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7843   -0.7345    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    0.2149   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    1.4200   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    1.7083   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.1167    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -3.3663    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 29  1  0
 29 30  2  0
 30 31  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 25 28  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 30  7  1  0
 21 11  1  0
 20 14  1  0
 28 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 29 54  1  0
 31 55  1  0
 12 43  1  0
 15 44  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 19 45  1  0
M  END


  Mrv1533004231523542D          

 31 34  0  0  0  0            999 V2000
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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
    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
    5.9979   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.7933    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
    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC1=CC=C(C=C1O)C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-14(2)8-10-29-19-6-5-15(11-18(19)26)17-13-30-21-12-20-16(7-9-25(3,4)31-20)23(27)22(21)24(17)28/h5-9,11-13,26-27H,10H2,1-4H3

> <INCHI_KEY>
NOETZZITHRSTGU-UHFFFAOYSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.461

> <EXACT_MASS>
420.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26502075317842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.4846359373333335

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.181351075480134

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.232991325253334

> <JCHEM_PKA_STRONGEST_BASIC>
-4.556479346323526

> <JCHEM_POLAR_SURFACE_AREA>
85.22

> <JCHEM_REFRACTIVITY>
119.67679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoauriculasin

> <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      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.196  -1.633   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.186  -3.347   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   13   30                                                  
CONECT   30   29                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₆

Average Mass

420.4610 Da

Monoisotopic Mass

420.15729 Da

IUPAC Name

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

Traditional Name

isoauriculasin

CAS Registry Number

Not Available

SMILES

CC(C)=CCOC1=CC=C(C=C1O)C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O

InChI Identifier

InChI=1S/C25H24O6/c1-14(2)8-10-29-19-6-5-15(11-18(19)26)17-13-30-21-12-20-16(7-9-25(3,4)31-20)23(27)22(21)24(17)28/h5-9,11-13,26-27H,10H2,1-4H3

InChI Key

NOETZZITHRSTGU-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
Milletia auriculata	-	KNApSAcK
Millettia auriculata	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
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050246 )

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	5.11	ALOGPS
logP	5.48	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.23	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.68 m³·mol⁻¹	ChemAxon
Polarizability	46.27 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	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

Not Available

METLIN ID

Not Available

PubChem Compound

44257303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isoauriculasin (NP0056606)

MOL for NP0056606 (Isoauriculasin)

3D MOL for NP0056606 (Isoauriculasin)

3D SDF for NP0056606 (Isoauriculasin)

3D-SDF for NP0056606 (Isoauriculasin)

PDB for NP0056606 (Isoauriculasin)

3D PDB for NP0056606 (Isoauriculasin)

SMILES for NP0056606 (Isoauriculasin)

INCHI for NP0056606 (Isoauriculasin)

Structure for NP0056606 (Isoauriculasin)

3D Structure for NP0056606 (Isoauriculasin)