NP-MRD: Showing NP-Card for Toxicarolisoflavone (NP0056603)

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Record Information

Version

2.0

Created at

2022-04-28 02:19:17 UTC

Updated at

2022-04-28 02:19:17 UTC

NP-MRD ID

NP0056603

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Toxicarolisoflavone

Description

Toxicarolisoflavone belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Thus, toxicarolisoflavone is considered to be a flavonoid lipid molecule. Toxicarolisoflavone is found in Derris malaccensis, Derris oblonga, Millettia brandisiana and Tephrosia polyphylla. Toxicarolisoflavone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1533004251505212D          

 30 33  0  0  0  0            999 V2000
   -3.8230   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 O   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  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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  2  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  1  0  0  0  0
 17 24  1  0  0  0  0
 24 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
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -6.7567    2.6839   -2.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549    2.1732   -2.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    1.7521   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654    2.5974   -1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    2.1417   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    2.9319   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    4.2926   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    0.8258   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.3468   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.5919   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    0.1379   -0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -0.5478    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.9744    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150   -1.6970    1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -2.0099    2.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -1.5945    2.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -1.8928    3.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -0.8653    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -0.3846    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -0.6256    1.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -2.0998    2.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -1.8234    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -3.1529    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837   -1.0169    2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -1.0433    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.6424   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.0158   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    0.4159   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -0.3784   -1.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293   -1.7334   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6808    3.3726   -3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5842    1.9565   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3252    3.3632   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    3.6137   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    4.7838   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    4.7953   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    4.3413   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.1711   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -2.5797    3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.7766    3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784   -3.6145    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689   -2.9414    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2898   -3.7960    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4557   -0.7940    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718   -0.0348    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -1.5915    3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648   -0.7896   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   -0.0714   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -1.0266   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817   -1.8926    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -2.0263   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006   -2.3754   -1.5535 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  6  1  0
  6  7  1  0
  5  8  2  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 26  1  0
 26 25  2  0
 25 22  1  0
 22 23  1  0
 22 24  1  0
 22 21  1  0
 21 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 28  3  1  0
 19  9  1  0
 18 12  1  0
 14 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 27 49  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
 10 38  1  0
 26 48  1  0
 25 47  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 15 39  1  0
 17 40  1  0
M  END

  Mrv1533004251505212D          

 30 33  0  0  0  0            999 V2000
   -3.8230   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 O   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  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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  2  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  1  0  0  0  0
 17 24  1  0  0  0  0
 24 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
M  END
> <DATABASE_ID>
NP0056603

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C(C=C1OC)C1=COC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O7/c1-23(2)7-6-12-17(30-23)9-15(24)20-21(25)14(11-29-22(12)20)13-8-18(27-4)19(28-5)10-16(13)26-3/h6-11,24H,1-5H3

> <INCHI_KEY>
WNIRAQXHOVJVDB-UHFFFAOYSA-N

> <FORMULA>
C23H22O7

> <MOLECULAR_WEIGHT>
410.422

> <EXACT_MASS>
410.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.30725934940919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.111612638

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.552802165070956

> <JCHEM_PKA_STRONGEST_BASIC>
-4.257242715020104

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
111.5041

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toxicarolisoflavone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -7.136  -5.184   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.366  -3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.826  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.056  -2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.516  -2.516   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.746  -1.183   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.206  -1.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.746  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.516  -5.184   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.056  -5.184   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.826  -6.517   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.366  -6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.104  -2.516   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.673  -2.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.673  -4.840   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.724  -5.184   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.104  -7.851   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.206  -6.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   16   29                                                  
CONECT   29   28   13   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₇

Average Mass

410.4220 Da

Monoisotopic Mass

410.13655 Da

IUPAC Name

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

Traditional Name

toxicarolisoflavone

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(C=C1OC)C1=COC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C23H22O7/c1-23(2)7-6-12-17(30-23)9-15(24)20-21(25)14(11-29-22(12)20)13-8-18(27-4)19(28-5)10-16(13)26-3/h6-11,24H,1-5H3

InChI Key

WNIRAQXHOVJVDB-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
Derris malaccensis	Plant	KNApSAcK
Derris oblonga	Plant	KNApSAcK
Millettia brandisiana	LOTUS Database	35616633
Tephrosia polyphylla	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
3p-methoxyisoflavone
4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050313 )

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	4.35	ALOGPS
logP	4.11	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.5 m³·mol⁻¹	ChemAxon
Polarizability	43.31 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

Not Available

METLIN ID

Not Available

PubChem Compound

14057036

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Toxicarolisoflavone (NP0056603)

MOL for NP0056603 (Toxicarolisoflavone)

3D MOL for NP0056603 (Toxicarolisoflavone)

3D SDF for NP0056603 (Toxicarolisoflavone)

3D-SDF for NP0056603 (Toxicarolisoflavone)

PDB for NP0056603 (Toxicarolisoflavone)

3D PDB for NP0056603 (Toxicarolisoflavone)

SMILES for NP0056603 (Toxicarolisoflavone)

INCHI for NP0056603 (Toxicarolisoflavone)

Structure for NP0056603 (Toxicarolisoflavone)

3D Structure for NP0056603 (Toxicarolisoflavone)